Ethyl 3-(3,4-dimethoxyphenyl)-3-hydroxy-2-(2-methoxyphenoxy)propanoate

Introduction

CAS No. :	94687-10-2	MDL No. :	MFCD28399424
Formula :	C20H24O7	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WXFAFGNQMYMUDX-UHFFFAOYSA-N
M.W :	376.40	Pubchem ID :	15128072
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.35
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	98.57
TPSA :	83.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.59
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	3.22
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0728 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (Ali) :	-4.39
Solubility :	0.0155 mg/ml ; 0.0000412 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.98
Solubility :	0.00391 mg/ml ; 0.0000104 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.91

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

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