1H-Imidazole hydrochloride

Introduction

CAS No. :	1467-16-9	MDL No. :	MFCD00012695
Formula :	C3H5ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JDIIGWSSTNUWGK-UHFFFAOYSA-N
M.W :	104.54	Pubchem ID :	10197644
Synonyms :	Imidazole hydrochloride

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 :	1.0
Molar Refractivity :	25.55
TPSA :	28.68 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) :	-6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	0.86
Log Po/w (WLOGP) :	1.21
Log Po/w (MLOGP) :	-0.47
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	0.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	2.36 mg/ml ; 0.0226 mol/l
Class :	Very soluble
Log S (Ali) :	-1.05
Solubility :	9.41 mg/ml ; 0.09 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.08
Solubility :	8.62 mg/ml ; 0.0824 mol/l
Class :	Soluble

Medicinal Chemistry

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

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

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