Mrv1902 02041900022D          

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M  END
> <DATABASE_ID>
DB00762

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C2CN3C(=CC4=C(COC(=O)[C@]4(O)CC)C3=O)C2=NC2=CC=C(OC(=O)N3CCC(CC3)N3CCCCC3)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C33H38N4O6/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3/t33-/m0/s1

> <INCHI_KEY>
UWKQSNNFCGGAFS-XIFFEERXSA-N

> <FORMULA>
C33H38N4O6

> <MOLECULAR_WEIGHT>
586.678

> <EXACT_MASS>
586.279134968

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.26615881924718

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl [1,4'-bipiperidine]-1'-carboxylate

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
2.776473122999999

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.713039193992351

> <JCHEM_PKA_STRONGEST_BASIC>
9.470303739304919

> <JCHEM_POLAR_SURFACE_AREA>
112.50999999999999

> <JCHEM_REFRACTIVITY>
161.33029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mifepristone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00762

> <SECONDARY_ACCESSION_NUMBERS>
APRD00579

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Irinotecan

> <SYNONYMS>
(+)-Irinotecan; (S)-4,11-diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinolin-9-yl 4-(2-(5-(3-(2,4-dihydroxy-5-isopropylphenyl)-5-hydroxy-4H-1,2,4-triazol-4-yl)-1H-indol-1-yl)ethyl)piperidine-1-carboxylate; Irinotecan; Irinotecan lactone; Irinotecan liposome injection; Irinotecanum

> <PRODUCTS>
Camptosar; Irinotecan; Irinotecan Hydrochloride; Irinotecan Hydrochloride 100 mg/ 5 mL; Irinotecan Hydrochloride 100 mg/5 mL; Irinotecan Hydrochloride 40 mg/2 mL; Irinotecan Hydrochloride Injection; Irinotecan Hydrochloride Injection USP; Irinotecan Hydrochloride Injection, USP; Irinotecan Hydrochloride Trihydrate Injection; Irinotecan Hydrochloride Trihydrate for Injection; Irinotecan for Injection; Irinotecan hydrochloide; Irinotecan hydrochloride; Onivyde; Onivyde Pegylated Liposomal

> <INTERNATIONAL_BRANDS>
Biotecan; Campto

> <SALTS>
Irinotecan hydrochloride; Irinotecan hydrochloride hydrate; Irinotecan sucrosofate

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