1H-Imidazol-1-amine hydrochloride

Introduction

CAS No. :	83279-44-1	MDL No. :	MFCD26390998
Formula :	C3H6ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QAEKVJNQDKJVGB-UHFFFAOYSA-N
M.W :	119.55	Pubchem ID :	12765428
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	29.33
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) :	-6.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.49
Log Po/w (WLOGP) :	0.41
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	-0.49
Consensus Log Po/w :	0.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.42
Solubility :	4.56 mg/ml ; 0.0382 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	12.5 mg/ml ; 0.105 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	0.06
Solubility :	138.0 mg/ml ; 1.15 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.83

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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