(Z)-3-(1H-Indol-3-yl)acrylonitrile

Introduction

CAS No. :	85452-79-5	MDL No. :	MFCD28125617
Formula :	C11H8N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GQCABHQDRZQIOP-ARJAWSKDSA-N
M.W :	168.20	Pubchem ID :	15565769
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.95
TPSA :	39.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.38 mg/ml ; 0.00226 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.473 mg/ml ; 0.00281 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.45
Solubility :	0.0594 mg/ml ; 0.000353 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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

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