1-(2-((4-Chlorophenyl)ethynyl)phenyl)ethanone

Introduction

CAS No. :	1350843-85-4	MDL No. :	MFCD30063671
Formula :	C16H11ClO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZAVPSOJSNJLUEW-UHFFFAOYSA-N
M.W :	254.71	Pubchem ID :	121226441
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.06
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	74.07
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	4.25
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	4.2
Log Po/w (SILICOS-IT) :	4.93
Consensus Log Po/w :	4.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.00762 mg/ml ; 0.0000299 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.32
Solubility :	0.0122 mg/ml ; 0.0000479 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000284 mg/ml ; 0.00000111 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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

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