(R)-2-Chloro-2-oxo-1-phenylethyl acetate

Introduction

CAS No. :	49845-69-4	MDL No. :	MFCD22543909
Formula :	C10H9ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BERNQQVIUAZUHY-SECBINFHSA-N
M.W :	212.63	Pubchem ID :	7000166
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.11
TPSA :	43.37 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.39
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	1.61
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	2.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.408 mg/ml ; 0.00192 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.243 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.09
Solubility :	0.171 mg/ml ; 0.000805 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Danger	Class:	6.1,8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P403+P233-P405-P501	UN#:	2927
Hazard Statements:	H301-H311-H314-H331	Packing Group:	Ⅱ
GHS Pictogram:

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