(S)-3-([1,1'-Biphenyl]-4-yl)-2-aminopropanoic acid

Introduction

CAS No. :	155760-02-4	MDL No. :	MFCD01318878
Formula :	C15H15NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCZLABDVDPYLRZ-AWEZNQCLSA-N
M.W :	241.28	Pubchem ID :	2761815
Synonyms :	[1,1'-Biphenyl]-4-propanoic acid, α-amino-, (S)-;4-Biphenylyl-L-alanine;Biphenylalanine;4-Phenyl-L-phenylalanine	Chemical Name :	(S)-3-([1,1'-Biphenyl]-4-yl)-2-aminopropanoic 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 :	70.94
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) :	-7.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	0.11
Log Po/w (WLOGP) :	2.31
Log Po/w (MLOGP) :	0.31
Log Po/w (SILICOS-IT) :	2.6
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	5.6 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	24.4 mg/ml ; 0.101 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-4.39
Solubility :	0.00985 mg/ml ; 0.0000408 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.06

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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