2-Benzyl-1H-imidazole

Introduction

CAS No. :	14700-62-0	MDL No. :	MFCD20488764
Formula :	C10H10N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NAPDOWNULRULLI-UHFFFAOYSA-N
M.W :	158.20	Pubchem ID :	240539
Synonyms :

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 :	1.0
Molar Refractivity :	48.04
TPSA :	28.68 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.41
Log Po/w (XLOGP3) :	2.02
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.36
Log Po/w (SILICOS-IT) :	2.93
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.363 mg/ml ; 0.00229 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	0.89 mg/ml ; 0.00563 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.14
Solubility :	0.0114 mg/ml ; 0.0000718 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.3

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

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