3,3-Diphenylpropionic acid

Introduction

CAS No. :	606-83-7	MDL No. :	MFCD00002717
Formula :	C15H14O2	Boiling Point :	No data available
Linear Structure Formula :	C3H4O2C6H5C6H5	InChI Key :	BZQGAPWJKAYCHR-UHFFFAOYSA-N
M.W :	226.27	Pubchem ID :	64798
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.28
TPSA :	37.3 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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	3.29
Log Po/w (MLOGP) :	3.4
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.58
Solubility :	0.0595 mg/ml ; 0.000263 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0394 mg/ml ; 0.000174 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.75
Solubility :	0.00404 mg/ml ; 0.0000179 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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