Methyl 2-(2,6-dichlorophenyl)acetate

Introduction

CAS No. :	54551-83-6	MDL No. :	MFCD00191640
Formula :	C9H8Cl2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FCWRUYPZZJPCCG-UHFFFAOYSA-N
M.W :	219.06	Pubchem ID :	2734107
Synonyms :		Chemical Name :	Methyl 2-(2,6-dichlorophenyl)acetate

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.33
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) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.86

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.04
Solubility :	0.201 mg/ml ; 0.00092 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.279 mg/ml ; 0.00127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0167 mg/ml ; 0.0000762 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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