1-Methyl-1H-imidazol-2-amine

Introduction

CAS No. :	6646-51-1	MDL No. :	MFCD01646103
Formula :	C4H7N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NQCJWEXYVVFKBT-UHFFFAOYSA-N
M.W :	97.12	Pubchem ID :	566321
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.89
TPSA :	43.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.78
Log Po/w (XLOGP3) :	-0.33
Log Po/w (WLOGP) :	0.01
Log Po/w (MLOGP) :	-0.68
Log Po/w (SILICOS-IT) :	-0.26
Consensus Log Po/w :	-0.1

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.76
Solubility :	16.8 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (Ali) :	-0.13
Solubility :	72.1 mg/ml ; 0.742 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.35
Solubility :	43.0 mg/ml ; 0.443 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.16

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3259
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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