4-(Chloromethyl)-1-methyl-1H-imidazole hydrochloride

Introduction

CAS No. :	17289-30-4	MDL No. :	MFCD10697625
Formula :	C5H8Cl2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UFWPWAYADRYSBA-UHFFFAOYSA-N
M.W :	167.04	Pubchem ID :	12147487
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.22
TPSA :	17.82 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) :	-6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.0
Solubility :	1.66 mg/ml ; 0.00996 mol/l
Class :	Soluble
Log S (Ali) :	-1.21
Solubility :	10.2 mg/ml ; 0.0614 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.78
Solubility :	2.77 mg/ml ; 0.0166 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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