4-(1H-imidazol-1-yl)benzonitrile

Introduction

CAS No. :	25372-03-6	MDL No. :	MFCD00127147
Formula :	C10H7N3	Boiling Point :	No data available
Linear Structure Formula :	NCC6H4N2C3H3	InChI Key :	-
M.W :	169.18	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.28
TPSA :	41.61 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) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.39
Log Po/w (WLOGP) :	1.74
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.49
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.32
Solubility :	0.801 mg/ml ; 0.00473 mol/l
Class :	Soluble
Log S (Ali) :	-1.87
Solubility :	2.3 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.01
Solubility :	0.167 mg/ml ; 0.000986 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.53

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

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