(S)-2-Hydroxy-3-methoxy-3,3-diphenylpropanoic acid

Introduction

CAS No. :	178306-52-0	MDL No. :	MFCD11113284
Formula :	C16H16O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RQJWOLFMWKZKCJ-CQSZACIVSA-N
M.W :	272.30	Pubchem ID :	15380898
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	74.22
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.04
Log Po/w (WLOGP) :	1.91
Log Po/w (MLOGP) :	1.92
Log Po/w (SILICOS-IT) :	2.29
Consensus Log Po/w :	1.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.93
Solubility :	0.322 mg/ml ; 0.00118 mol/l
Class :	Soluble
Log S (Ali) :	-3.07
Solubility :	0.232 mg/ml ; 0.000851 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.94
Solubility :	0.0314 mg/ml ; 0.000115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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