rel-(5s,6R,8r,9aS)-3-Oxooctahydro-1H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate

Introduction

CAS No. :	115956-12-2	MDL No. :	MFCD00865542
Formula :	C19H20N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	324.37	Pubchem ID :	-
Synonyms :	MDL-73147;MDL-73147EF;Dolasetronum;HSDB 7565	Chemical Name :	rel-(5s,6R,8r,9aS)-3-Oxooctahydro-1H-2,6-methanoquinolizin-8-yl 1H-indole-3-carboxylate

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.47
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	93.51
TPSA :	62.4 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	2.7
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.63
Solubility :	0.0758 mg/ml ; 0.000234 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0704 mg/ml ; 0.000217 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.02
Solubility :	0.0309 mg/ml ; 0.0000953 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.06

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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