(S)-2-Amino-2-(4-fluorophenyl)acetic acid

Introduction

CAS No. :	19883-57-9	MDL No. :
Formula :	C8H8FNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JKFYKCYQEWQPTM-ZETCQYMHSA-N
M.W :	169.15	Pubchem ID :	853015
Synonyms :		Chemical Name :	(S)-2-Amino-2-(4-fluorophenyl)acetic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	40.65
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) :	-8.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	-1.6
Log Po/w (WLOGP) :	1.01
Log Po/w (MLOGP) :	-1.0
Log Po/w (SILICOS-IT) :	0.95
Consensus Log Po/w :	0.09

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.12
Solubility :	129.0 mg/ml ; 0.761 mol/l
Class :	Very soluble
Log S (Ali) :	0.78
Solubility :	1020.0 mg/ml ; 6.02 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	3.13 mg/ml ; 0.0185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.7

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

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