2-Amino-4-cyclopropylbenzonitrile

Introduction

CAS No. :	1434127-51-1	MDL No. :	MFCD24449768
Formula :	C10H10N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GRCSEKWOVQOXSA-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	130067655
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.03
TPSA :	49.81 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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	1.96
Log Po/w (MLOGP) :	1.35
Log Po/w (SILICOS-IT) :	2.14
Consensus Log Po/w :	1.95

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 :	0.355 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-3.11
Solubility :	0.123 mg/ml ; 0.000779 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.308 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:
GHS Pictogram:

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