(R)-2-Amino-3,3-diphenylpropanoic acid

Introduction

CAS No. :	149597-91-1	MDL No. :	MFCD01631990
Formula :	C15H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PECGVEGMRUZOML-CQSZACIVSA-N
M.W :	241.29	Pubchem ID :	1520861
Synonyms :		Chemical Name :	(R)-2-Amino-3,3-diphenylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.99
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) :	-7.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.04
Log Po/w (WLOGP) :	2.23
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	6.19 mg/ml ; 0.0257 mol/l
Class :	Very soluble
Log S (Ali) :	-0.92
Solubility :	28.8 mg/ml ; 0.12 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.03
Solubility :	0.0224 mg/ml ; 0.0000929 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

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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