2,2-Diphenylacetic acid

Introduction

CAS No. :	117-34-0	MDL No. :	MFCD00004251
Formula :	C14H12O2	Boiling Point :	-
Linear Structure Formula :	CH(C6H5)2COOH	InChI Key :	PYHXGXCGESYPCW-UHFFFAOYSA-N
M.W :	212.24	Pubchem ID :	8333
Synonyms :		Chemical Name :	2,2-Diphenylacetic acid

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.47
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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.52
Log Po/w (XLOGP3) :	3.09
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	3.15
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.0737 mg/ml ; 0.000347 mol/l
Class :	Soluble
Log S (Ali) :	-3.54
Solubility :	0.0611 mg/ml ; 0.000288 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.00963 mg/ml ; 0.0000454 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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

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