1-Vinyl-1H-imidazole

Introduction

CAS No. :	1072-63-5	MDL No. :	MFCD00005297
Formula :	C5H6N2	Boiling Point :	-
Linear Structure Formula :	N2C3H3CHCH2	InChI Key :	OSSNTDFYBPYIEC-UHFFFAOYSA-N
M.W :	94.11	Pubchem ID :	66171
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	28.61
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.5 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.44
Log Po/w (XLOGP3) :	0.53
Log Po/w (WLOGP) :	0.87
Log Po/w (MLOGP) :	-0.15
Log Po/w (SILICOS-IT) :	0.69
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.22
Solubility :	5.67 mg/ml ; 0.0603 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	31.5 mg/ml ; 0.335 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.77
Solubility :	16.1 mg/ml ; 0.171 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Danger	Class:	8
Precautionary Statements:	P201-P280-P301+P312+P330-P305+P351+P338+P310-P308+P313	UN#:	3267
Hazard Statements:	H302-H318-H360	Packing Group:	Ⅱ
GHS Pictogram:

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