(S)-4,11-Diethyl-4-hydroxy-3,14-dioxo-3,4,12,14-tetrahydro-1H-pyrano[3',4':6,7]indolizino[1,2-b]quin

Introduction

CAS No. :	100286-90-6	MDL No. :
Formula :	C33H39ClN4O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GURKHSYORGJETM-WAQYZQTGSA-N
M.W :	623.14	Pubchem ID :	74990
Synonyms :	CPT-11 hydrochloride;VAL-413;(+)-Irinotecan hydrochloride	Chemical Name :	(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 [1,4'-bipiperidine]-1'-carboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	44
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.52
Num. rotatable bonds :	6
Num. H-bond acceptors :	8.0
Num. H-bond donors :	1.0
Molar Refractivity :	176.6
TPSA :	114.2 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.54
Log Po/w (WLOGP) :	3.87
Log Po/w (MLOGP) :	2.74
Log Po/w (SILICOS-IT) :	4.33
Consensus Log Po/w :	3.1

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.44
Solubility :	0.000228 mg/ml ; 0.000000366 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.66
Solubility :	0.000136 mg/ml ; 0.000000218 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.28
Solubility :	0.0000328 mg/ml ; 0.0000000526 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.67

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	1544
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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