Captodiamine hydrochlorideProduct ingredient for Captodiame

Name
Captodiamine hydrochloride
Drug Entry
Captodiame

Captodiame, also known as captodiamine, is an antihistamine which is used as a sedative and anxiolytic. It is a derivative of diphenhydramine. Captodiame has been suggested for use in preventing benzodiazepine withdrawal syndrome.

Accession Number
DBSALT001090
Structure
Thumb
Synonyms
Not Available
UNII
9I7N9PR9J2
CAS Number
904-04-1
Weight
Average: 396.05
Monoisotopic: 395.15082
Chemical Formula
C21H30ClNS2
InChI Key
IQCZDPRPOLRNQX-UHFFFAOYSA-N
InChI
InChI=1S/C21H29NS2.ClH/c1-4-5-16-23-20-13-11-19(12-14-20)21(24-17-15-22(2)3)18-9-7-6-8-10-18;/h6-14,21H,4-5,15-17H2,1-3H3;1H
IUPAC Name
[2-({[4-(butylsulfanyl)phenyl](phenyl)methyl}sulfanyl)ethyl]dimethylamine hydrochloride
SMILES
Cl.CCCCSC1=CC=C(C=C1)C(SCCN(C)C)C1=CC=CC=C1
External Links
ChemSpider
12901
ChEMBL
CHEMBL2106143
Predicted Properties
PropertyValueSource
Water Solubility5.96e-05 mg/mLALOGPS
logP5.66ALOGPS
logP6.13ChemAxon
logS-6.8ALOGPS
pKa (Strongest Basic)8.94ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity112.79 m3·mol-1ChemAxon
Polarizability44.32 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon