2-Chloro-1-(3,4-dichlorophenyl)ethanone

Introduction

CAS No. :	42981-08-8	MDL No. :	MFCD03970382
Formula :	C8H5Cl3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BYTZWANJVUAPNO-UHFFFAOYSA-N
M.W :	223.48	Pubchem ID :	316188
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	51.45
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) :	-5.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	3.7
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	3.23
Log Po/w (SILICOS-IT) :	3.94
Consensus Log Po/w :	3.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0359 mg/ml ; 0.00016 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0398 mg/ml ; 0.000178 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.61
Solubility :	0.00554 mg/ml ; 0.0000248 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.42

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#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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