Benzyl 4-chlorophenyl ketone

Introduction

CAS No. :	1889-71-0	MDL No. :	MFCD00016342
Formula :	C14H11ClO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DXVALSKCLLBZEB-UHFFFAOYSA-N
M.W :	230.69	Pubchem ID :	233840
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.13
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.45
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.77
Log Po/w (MLOGP) :	3.78
Log Po/w (SILICOS-IT) :	4.39
Consensus Log Po/w :	3.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.03
Solubility :	0.0216 mg/ml ; 0.0000938 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.86
Solubility :	0.0316 mg/ml ; 0.000137 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.89
Solubility :	0.000297 mg/ml ; 0.00000129 mol/l
Class :	Moderately soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P272-P280-P305+P351+P338-P310-P302+P352-P363-P403-P501	UN#:	3077
Hazard Statements:	H317-H318	Packing Group:	Ⅲ
GHS Pictogram:

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