(R)-3-Amino-4-(2,4,5-trifluorophenyl)butanoic acid

Introduction

CAS No. :	936630-57-8	MDL No. :	MFCD07363507
Formula :	C10H10F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KEFQQJVYCWLKPL-ZCFIWIBFSA-N
M.W :	233.19	Pubchem ID :	7146283
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.18
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) :	-8.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	-1.17
Log Po/w (WLOGP) :	2.71
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.56
Solubility :	63.9 mg/ml ; 0.274 mol/l
Class :	Very soluble
Log S (Ali) :	0.33
Solubility :	502.0 mg/ml ; 2.15 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.12
Solubility :	0.179 mg/ml ; 0.000767 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

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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