NAV

1,2-Dichloro-Propane

Identification

Generic Name
1,2-Dichloro-Propane
DrugBank Accession Number
DB01701
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 112.986
Monoisotopic: 111.984655606
Chemical Formula
C3H6Cl2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UHaloalkane dehalogenaseNot AvailablePseudomonas paucimobilis
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as organochlorides. These are compounds containing a chemical bond between a carbon atom and a chlorine atom.
Kingdom
Organic compounds
Super Class
Organohalogen compounds
Class
Organochlorides
Sub Class
Not Available
Direct Parent
Organochlorides
Alternative Parents
Hydrocarbon derivatives / Alkyl chlorides
Substituents
Aliphatic acyclic compound / Alkyl chloride / Alkyl halide / Hydrocarbon derivative / Organochloride
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
RRZ023OFWL
CAS number
78-87-5
InChI Key
KNKRKFALVUDBJE-GSVOUGTGSA-N
InChI
InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1
IUPAC Name
(2R)-1,2-dichloropropane
SMILES
C[C@@H](Cl)CCl

References

General References
Not Available
PubChem Compound
445768
PubChem Substance
46508690
ChemSpider
393311
ChEBI
142469
ChEMBL
CHEMBL373466
ZINC
ZINC000002041255
PDBe Ligand
CP2

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)-100 °CPhysProp
boiling point (°C)95.5 °CPhysProp
water solubility2800 mg/L (at 25 °C)HORVATH,AL (1982)
logP1.98SANGSTER (1994)
Predicted Properties
PropertyValueSource
Water Solubility2.11 mg/mLALOGPS
logP2.13ALOGPS
logP1.92Chemaxon
logS-1.7ALOGPS
Physiological Charge0Chemaxon
Hydrogen Acceptor Count0Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area0 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity25.07 m3·mol-1Chemaxon
Polarizability10.3 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9974
Blood Brain Barrier+0.99
Caco-2 permeable+0.7285
P-glycoprotein substrateNon-substrate0.8487
P-glycoprotein inhibitor INon-inhibitor0.9726
P-glycoprotein inhibitor IINon-inhibitor0.9264
Renal organic cation transporterNon-inhibitor0.8737
CYP450 2C9 substrateNon-substrate0.7779
CYP450 2D6 substrateNon-substrate0.6807
CYP450 3A4 substrateNon-substrate0.6912
CYP450 1A2 substrateNon-inhibitor0.6188
CYP450 2C9 inhibitorNon-inhibitor0.8841
CYP450 2D6 inhibitorNon-inhibitor0.9293
CYP450 2C19 inhibitorNon-inhibitor0.7539
CYP450 3A4 inhibitorNon-inhibitor0.9339
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8786
Ames testAMES toxic0.9102
CarcinogenicityCarcinogens 0.8231
BiodegradationNot ready biodegradable0.7807
Rat acute toxicity1.9326 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9478
hERG inhibition (predictor II)Non-inhibitor0.9259
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-9000000000-a544e6ef716da06a6fde
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1900000000-240ef1ef0803e03c10e3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-67c1b380f52f317ff33e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-3900000000-f401c6af6e5fab541602
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-e2121281a1a1ba88c48d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-9000000000-bb2640d9885641a8bc28
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9200000000-a67a1e5294a02c714718
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-120.31001
predicted
DeepCCS 1.0 (2019)
[M+H]+122.38612
predicted
DeepCCS 1.0 (2019)
[M+Na]+130.63368
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Haloalkane dehalogenase
Kind
Protein
Organism
Pseudomonas paucimobilis
Pharmacological action
Unknown
General Function
Haloalkane dehalogenase activity
Specific Function
Catalyzes hydrolytic cleavage of carbon-halogen bonds in halogenated aliphatic compounds, leading to the formation of the corresponding primary alcohols, halide ions and protons. Has a broad substr...
Gene Name
linB
Uniprot ID
P51698
Uniprot Name
Haloalkane dehalogenase
Molecular Weight
33107.275 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51