Ethyl 2-chloro-2-phenylacetate

Introduction

CAS No. :	4773-33-5	MDL No. :	MFCD00013675
Formula :	C10H11ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XXRLJXZVZZXDPP-UHFFFAOYSA-N
M.W :	198.65	Pubchem ID :	97752
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 :	51.91
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) :	2.42
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.21
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.72
Consensus Log Po/w :	2.55

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) :	-3.55
Solubility :	0.0564 mg/ml ; 0.000284 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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