4-(Chloromethyl)-1-phenyl-1H-imidazole

Introduction

CAS No. :	1314935-79-9	MDL No. :	MFCD08668163
Formula :	C10H9ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QZVCVOTWZWJESS-UHFFFAOYSA-N
M.W :	192.64	Pubchem ID :	55254362
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.33
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.1
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.48
Consensus Log Po/w :	2.21

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.271 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.1
Solubility :	1.51 mg/ml ; 0.00786 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.95
Solubility :	0.0216 mg/ml ; 0.000112 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.84

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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