1-Benzyl-2,4,5-tribromo-1H-imidazole

Introduction

CAS No. :	31250-80-3	MDL No. :	MFCD03411958
Formula :	C10H7Br3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DPVXZXBHQWNJDP-UHFFFAOYSA-N
M.W :	394.89	Pubchem ID :	2773241
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	71.08
TPSA :	17.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.75
Log Po/w (XLOGP3) :	4.68
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	3.82
Consensus Log Po/w :	3.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.65
Solubility :	0.000889 mg/ml ; 0.00000225 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.78
Solubility :	0.00653 mg/ml ; 0.0000165 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.81
Solubility :	0.000606 mg/ml ; 0.00000153 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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