2',4'-Dichloroacetophenone

Introduction

CAS No. :	2234-16-4	MDL No. :	MFCD00000581
Formula :	C8H6Cl2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMCRWEBERCXJCH-UHFFFAOYSA-N
M.W :	189.04	Pubchem ID :	16693
Synonyms :		Chemical Name :	2',4'-Dichloroacetophenone

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.66
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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	3.43
Consensus Log Po/w :	2.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.163 mg/ml ; 0.000864 mol/l
Class :	Soluble
Log S (Ali) :	-2.73
Solubility :	0.35 mg/ml ; 0.00185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.0204 mg/ml ; 0.000108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.31

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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