41011-01-2|2-Bromo-1-(3-chlorophenyl)ethanone

Introduction

CAS No. :	41011-01-2	MDL No. :	MFCD00792669
Formula :	C8H6BrClO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KJVRURZDIOVSSQ-UHFFFAOYSA-N
M.W :	233.49	Pubchem ID :	38738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.52
TPSA :	17.07 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) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0537 mg/ml ; 0.00023 mol/l
Class :	Soluble
Log S (Ali) :	-3.33
Solubility :	0.108 mg/ml ; 0.000463 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.23
Solubility :	0.0139 mg/ml ; 0.0000594 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.62

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P264-P280-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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