936-49-2 2-Phenyl-4,5-dihydro-1H-imidazole

Introduction

CAS No. :	936-49-2	MDL No. :	MFCD00005180
Formula :	C9H10N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BKCCAYLNRIRKDJ-UHFFFAOYSA-N
M.W :	146.19	Pubchem ID :	13639
Synonyms :		Chemical Name :	2-Phenyl-4,5-dihydro-1H-imidazole

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.64
TPSA :	24.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.62
Log Po/w (XLOGP3) :	0.88
Log Po/w (WLOGP) :	0.27
Log Po/w (MLOGP) :	1.86
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	1.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.64
Solubility :	3.36 mg/ml ; 0.023 mol/l
Class :	Very soluble
Log S (Ali) :	-0.98
Solubility :	15.4 mg/ml ; 0.106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.075 mg/ml ; 0.000513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.21

Signal Word:	Danger	Class:	9
Precautionary Statements:	P273-P280-P305+P351+P338	UN#:	3077
Hazard Statements:	H302-H315-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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