2-Vinyl-1H-benzo[d]imidazole

Introduction

CAS No. :	14984-26-0	MDL No. :	MFCD08361671
Formula :	C9H8N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YRPYTFXEHXXYQW-UHFFFAOYSA-N
M.W :	144.17	Pubchem ID :	271078
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
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 :	46.18
TPSA :	28.68 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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	2.81
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.24 mg/ml ; 0.00166 mol/l
Class :	Soluble
Log S (Ali) :	-2.63
Solubility :	0.335 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.33
Solubility :	0.067 mg/ml ; 0.000465 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338-P280	UN#:
Hazard Statements:	H319-H317	Packing Group:
GHS Pictogram:

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