(S)-3a-Hydroxy-6-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one

Introduction

CAS No. :	856925-71-8	MDL No. :	MFCD08460907
Formula :	C18H16N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LZAXPYOBKSJSEX-GOSISDBHSA-N
M.W :	292.33	Pubchem ID :	5287792
Synonyms :	(S)-Blebbistatin;(S)-(-)-Blebbistatin;Blebbistatin;(–)-Blebbistatin	Chemical Name :	(S)-3a-Hydroxy-6-methyl-1-phenyl-1,2,3,3a-tetrahydro-4H-pyrrolo[2,3-b]quinolin-4-one

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.58
TPSA :	52.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	3.45
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0975 mg/ml ; 0.000334 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.226 mg/ml ; 0.000774 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.35
Solubility :	0.00131 mg/ml ; 0.0000045 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.56

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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