2-Bromo-4′-chloroacetophenone

Introduction

CAS No. :	536-38-9	MDL No. :	MFCD00000625
Formula :	C8H6BrClO	Boiling Point :	-
Linear Structure Formula :	BrCH2C(O)C6H4Cl	InChI Key :	FLAYZKKEOIAALB-UHFFFAOYSA-N
M.W :	233.49	Pubchem ID :	68303
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) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.108 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (Ali) :	-2.84
Solubility :	0.341 mg/ml ; 0.00146 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 :	1.55

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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