4'-Chloro-3-phenylpropiophenone

Introduction

CAS No. :	5739-37-7	MDL No. :	MFCD03842928
Formula :	C15H13ClO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GQNOPFDKLUGQEC-UHFFFAOYSA-N
M.W :	244.72	Pubchem ID :	247344
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.94
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	4.12
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	4.03
Log Po/w (SILICOS-IT) :	4.75
Consensus Log Po/w :	3.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.015 mg/ml ; 0.0000615 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.18
Solubility :	0.016 mg/ml ; 0.0000653 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.29
Solubility :	0.000124 mg/ml ; 0.000000508 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.55

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

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