2-Amino-2,2-diphenylacetic acid

Introduction

CAS No. :	3060-50-2	MDL No. :	MFCD00008048
Formula :	C14H13NO2	Boiling Point :	-
Linear Structure Formula :	NH2C(C6H5)2COOH	InChI Key :	YBONNYNNFBAKLI-UHFFFAOYSA-N
M.W :	227.26	Pubchem ID :	18289
Synonyms :		Chemical Name :	2-Amino-2,2-diphenylacetic acid

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.06
TPSA :	63.32 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) :	-8.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	-0.97
Log Po/w (WLOGP) :	1.87
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	1.95
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.96
Solubility :	24.8 mg/ml ; 0.109 mol/l
Class :	Very soluble
Log S (Ali) :	0.13
Solubility :	304.0 mg/ml ; 1.34 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.98
Solubility :	0.0235 mg/ml ; 0.000104 mol/l
Class :	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:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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