(R)-2-Benzamido-2-phenylacetic acid

Introduction

CAS No. :	10419-67-7	MDL No. :	MFCD02684297
Formula :	C15H13NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ACDLFRQZDTZESK-CYBMUJFWSA-N
M.W :	255.27	Pubchem ID :	6950994
Synonyms :		Chemical Name :	(R)-2-Benzamido-2-phenylacetic acid

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	70.5
TPSA :	66.4 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) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	2.27
Log Po/w (SILICOS-IT) :	2.07
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.13
Solubility :	0.19 mg/ml ; 0.000743 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0754 mg/ml ; 0.000295 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.34
Solubility :	0.0116 mg/ml ; 0.0000456 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

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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