2-Amino-3-(2-fluorophenyl)propanoic acid

Introduction

CAS No. :	2629-55-2	MDL No. :	MFCD00004271
Formula :	C9H10FNO2	Boiling Point :	-
Linear Structure Formula :	NH2CH(CH2C6H4F)COOH	InChI Key :	NYCRCTMDYITATC-UHFFFAOYSA-N
M.W :	183.18	Pubchem ID :	9465
Synonyms :		Chemical Name :	2-Amino-3-(2-fluorophenyl)propanoic 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) :	-8.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	-1.31
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	0.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.29
Solubility :	93.1 mg/ml ; 0.508 mol/l
Class :	Very soluble
Log S (Ali) :	0.48
Solubility :	551.0 mg/ml ; 3.01 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 :	1.94

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319-H335	Packing Group:	Ⅲ
GHS Pictogram:

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