2-(1H-Indol-5-yl)acetonitrile

Introduction

CAS No. :	23690-49-5	MDL No. :	MFCD09263862
Formula :	C10H8N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OXUQBDQMQTZQPK-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	15290857
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.82
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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	1.7
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.669 mg/ml ; 0.00428 mol/l
Class :	Soluble
Log S (Ali) :	-2.15
Solubility :	1.11 mg/ml ; 0.00714 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.0271 mg/ml ; 0.000174 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.2

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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