1-Chloro-3-phenylpropan-2-one

Introduction

CAS No. :	937-38-2	MDL No. :	MFCD08444188
Formula :	C9H9ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIOHSOXYJMSVOA-UHFFFAOYSA-N
M.W :	168.62	Pubchem ID :	236349
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.02
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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.06
Log Po/w (WLOGP) :	2.04
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.689 mg/ml ; 0.00408 mol/l
Class :	Soluble
Log S (Ali) :	-2.05
Solubility :	1.51 mg/ml ; 0.00897 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.76
Solubility :	0.029 mg/ml ; 0.000172 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P280-P301+P312+P330-P305+P351+P338+P310-P501	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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