4-Chlorophenylacetone

Introduction

CAS No. :	5586-88-9	MDL No. :	MFCD00045214
Formula :	C9H9ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEJRYKSUUFKMBC-UHFFFAOYSA-N
M.W :	168.62	Pubchem ID :	79699
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.23
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) :	-5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	2.67
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.53

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.68
Solubility :	0.356 mg/ml ; 0.00211 mol/l
Class :	Soluble
Log S (Ali) :	-2.41
Solubility :	0.655 mg/ml ; 0.00389 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0302 mg/ml ; 0.000179 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P270-P271-P280-P301+P312-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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