1H-Imidazol-2-amine

Introduction

CAS No. :	7720-39-0	MDL No. :
Formula :	C3H5N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DEPDDPLQZYCHOH-UHFFFAOYSA-N
M.W :	83.09	Pubchem ID :	82140
Synonyms :		Chemical Name :	1H-Imidazol-2-amine

Physicochemical Properties

Num. heavy atoms :	6
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	22.99
TPSA :	54.7 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) :	-7.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.19
Log Po/w (XLOGP3) :	-0.29
Log Po/w (WLOGP) :	0.0
Log Po/w (MLOGP) :	-1.13
Log Po/w (SILICOS-IT) :	0.56
Consensus Log Po/w :	-0.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.79
Solubility :	13.5 mg/ml ; 0.163 mol/l
Class :	Very soluble
Log S (Ali) :	-0.4
Solubility :	33.2 mg/ml ; 0.399 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	14.3 mg/ml ; 0.173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.12

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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