1-(2,4,5-Trichlorophenyl)ethanone

Introduction

CAS No. :	13061-28-4	MDL No. :	MFCD09261422
Formula :	C8H5Cl3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OPPQOJRXXODMKR-UHFFFAOYSA-N
M.W :	223.48	Pubchem ID :	83096
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	51.67
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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.85
Log Po/w (MLOGP) :	3.5
Log Po/w (SILICOS-IT) :	4.08
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0418 mg/ml ; 0.000187 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0658 mg/ml ; 0.000294 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.59
Solubility :	0.00576 mg/ml ; 0.0000258 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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