(S)-2-Amino-4-((trifluoromethyl)thio)butanoic acid

Introduction

CAS No. :	764-52-3	MDL No. :	MFCD07636752
Formula :	C5H8F3NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YLJLTSVBCXYTQK-VKHMYHEASA-N
M.W :	203.18	Pubchem ID :	165196
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.41
TPSA :	88.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	-0.66
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	-1.64
Log Po/w (SILICOS-IT) :	0.78
Consensus Log Po/w :	0.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-0.35
Solubility :	89.9 mg/ml ; 0.443 mol/l
Class :	Very soluble
Log S (Ali) :	-0.73
Solubility :	38.1 mg/ml ; 0.187 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.76
Solubility :	35.6 mg/ml ; 0.175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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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