N-(2-Bromo-6-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine hydrochloride

Introduction

CAS No. :	65896-14-2	MDL No. :	MFCD16293882
Formula :	C9H10BrClFN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SDXVSIWCVTYYQN-UHFFFAOYSA-N
M.W :	294.55	Pubchem ID :	20226420
Synonyms :		Chemical Name :	N-(2-Bromo-6-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine hydrochloride

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	71.6
TPSA :	36.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.17
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	2.8
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.187 mg/ml ; 0.000635 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.797 mg/ml ; 0.00271 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.5
Solubility :	0.00934 mg/ml ; 0.0000317 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.86

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P260-P264-P270-P301+P310-P307+P311-P321-P330-P405-P501	UN#:	2811
Hazard Statements:	H301-H370	Packing Group:	Ⅲ
GHS Pictogram:

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