(S)-3-Amino-3-(4-fluorophenyl)propionic acid

Introduction

CAS No. :	151911-33-0	MDL No. :	MFCD03840458
Formula :	C9H10FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CPGFMWPQXUXQRX-QMMMGPOBSA-N
M.W :	183.18	Pubchem ID :	729228
Synonyms :		Chemical Name :	(S)-3-Amino-3-(4-fluorophenyl)propionic acid

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.46
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) :	-8.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	-1.3
Log Po/w (WLOGP) :	1.4
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.3
Solubility :	91.8 mg/ml ; 0.501 mol/l
Class :	Very soluble
Log S (Ali) :	0.47
Solubility :	538.0 mg/ml ; 2.94 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.31 mg/ml ; 0.00716 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.68

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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