(S)-2-Amino-3-(2,4,5-trifluorophenyl)propanoic acid

Introduction

CAS No. :	749847-57-2	MDL No. :	MFCD06657675
Formula :	C9H8F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SWJFYJHCOWRRLR-QMMMGPOBSA-N
M.W :	219.16	Pubchem ID :	2762263
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	45.38
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) :	-8.42 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	-1.11
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	0.14
Log Po/w (SILICOS-IT) :	2.19
Consensus Log Po/w :	0.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.6
Solubility :	55.4 mg/ml ; 0.253 mol/l
Class :	Very soluble
Log S (Ali) :	0.27
Solubility :	409.0 mg/ml ; 1.87 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.426 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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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