4-Methyl-1H-imidazole-2-carbonitrile

Introduction

CAS No. :	70631-95-7	MDL No. :	MFCD19218812
Formula :	C5H5N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SMSBRGXJBHXFMW-UHFFFAOYSA-N
M.W :	107.11	Pubchem ID :	571736
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	28.27
TPSA :	52.47 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	0.51
Log Po/w (WLOGP) :	0.59
Log Po/w (MLOGP) :	-1.03
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	0.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.29
Solubility :	5.52 mg/ml ; 0.0515 mol/l
Class :	Very soluble
Log S (Ali) :	-1.18
Solubility :	7.04 mg/ml ; 0.0657 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.64
Solubility :	2.45 mg/ml ; 0.0229 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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