1-(4-Chlorophenyl)pentan-1-one

Introduction

CAS No. :	25017-08-7	MDL No. :	MFCD00018716
Formula :	C11H13ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XMUGWCSIQUJOFA-UHFFFAOYSA-N
M.W :	196.67	Pubchem ID :	90686
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	4
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.07
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.64
Log Po/w (XLOGP3) :	3.6
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	3.24
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0774 mg/ml ; 0.000394 mol/l
Class :	Soluble
Log S (Ali) :	-3.65
Solubility :	0.0445 mg/ml ; 0.000226 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00533 mg/ml ; 0.0000271 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.37

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

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