1-Benzyl-1H-imidazole

Introduction

CAS No. :	4238-71-5	MDL No. :	MFCD00005296
Formula :	C10H10N2	Boiling Point :	-
Linear Structure Formula :	C3H3N2CH2C6H5	InChI Key :	KKKDZZRICRFGSD-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	77918
Synonyms :		Chemical Name :	1-Benzyl-1H-imidazole

Physicochemical Properties

Num. heavy atoms :	12
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 :	47.98
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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	1.89
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.667 mg/ml ; 0.00422 mol/l
Class :	Soluble
Log S (Ali) :	-1.59
Solubility :	4.11 mg/ml ; 0.026 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.0761 mg/ml ; 0.000481 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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