1-[2-Chloro-4-(4-chlorophenoxy)phenyl]ethan-1-one

Introduction

CAS No. :	119851-28-4	MDL No. :	MFCD00140226
Formula :	C14H10Cl2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BDTJIVUVQRVLLJ-UHFFFAOYSA-N
M.W :	281.13	Pubchem ID :	677479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	73.17
TPSA :	26.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.89
Log Po/w (XLOGP3) :	4.94
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	4.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.99
Solubility :	0.00287 mg/ml ; 0.0000102 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.23
Solubility :	0.00166 mg/ml ; 0.00000589 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.22
Solubility :	0.000169 mg/ml ; 0.000000603 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

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

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