endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate hydrochloride

Introduction

CAS No. :	105826-92-4	MDL No. :	MFCD02313825
Formula :	C17H21ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XIEGSJAEZIGKSA-KOQCZNHOSA-N
M.W :	320.81	Pubchem ID :	656664
Synonyms :	SDZ-ICS-930;Tropisetron (hydrochloride);ICS 205-930;Tropisetron HCl	Chemical Name :	endo-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 1H-indole-3-carboxylate hydrochloride

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.78
TPSA :	45.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	2.63
Consensus Log Po/w :	2.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.66
Solubility :	0.00699 mg/ml ; 0.0000218 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.0
Solubility :	0.00324 mg/ml ; 0.0000101 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0369 mg/ml ; 0.000115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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