(R)-3-Amino-3-phenylpropanoic acid

Introduction

CAS No. :	13921-90-9	MDL No. :	MFCD01076237
Formula :	C9H11NO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UJOYFRCOTPUKAK-MRVPVSSYSA-N
M.W :	165.19	Pubchem ID :	686703
Synonyms :		Chemical Name :	(R)-3-Amino-3-phenylpropanoic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.5
TPSA :	63.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.05
Log Po/w (XLOGP3) :	-1.4
Log Po/w (WLOGP) :	0.84
Log Po/w (MLOGP) :	1.1
Log Po/w (SILICOS-IT) :	0.86
Consensus Log Po/w :	0.49

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.15
Solubility :	116.0 mg/ml ; 0.701 mol/l
Class :	Very soluble
Log S (Ali) :	0.57
Solubility :	616.0 mg/ml ; 3.73 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.86
Solubility :	2.3 mg/ml ; 0.0139 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.41

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

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