2-(1H-Indol-3-yl)acetonitrile

Introduction

CAS No. :	771-51-7	MDL No. :	MFCD00005628
Formula :	C10H8N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DMCPFOBLJMLSNX-UHFFFAOYSA-N
M.W :	156.18	Pubchem ID :	351795
Synonyms :		Chemical Name :	2-(1H-Indol-3-yl)acetonitrile

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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	2.82
Consensus Log Po/w :	1.83

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	0.773 mg/ml ; 0.00495 mol/l
Class :	Soluble
Log S (Ali) :	-2.04
Solubility :	1.42 mg/ml ; 0.00906 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 :	1.36

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P261-P270-P271-P264-P280-P361+P364-P301+P310+P330-P302+P352+P312-P304+P340+P311-P403+P233-P405	UN#:	3439
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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