Ethyl 2-(2-chlorophenyl)acetate

Introduction

CAS No. :	40061-54-9	MDL No. :	MFCD09264019
Formula :	C10H11ClO2	Boiling Point :	No data available
Linear Structure Formula :	CH3CH2OCOCH2C6H4Cl	InChI Key :	MUANZYIPCHDGJH-UHFFFAOYSA-N
M.W :	198.65	Pubchem ID :	10081468
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.12
TPSA :	26.3 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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.239 mg/ml ; 0.0012 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.19 mg/ml ; 0.000956 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0248 mg/ml ; 0.000125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.86

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

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