(2R,3R)-3-(2,5-Difluorophenyl)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)butanethioamide

Introduction

CAS No. :	368421-58-3	MDL No. :	MFCD28404611
Formula :	C13H14F2N4OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UWVOPVUWKIHGRF-ISVAXAHUSA-N
M.W :	312.34	Pubchem ID :	20692784
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	76.46
TPSA :	109.05 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) :	-7.62 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.9
Log Po/w (XLOGP3) :	0.82
Log Po/w (WLOGP) :	2.1
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	1.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	1.39 mg/ml ; 0.00446 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.635 mg/ml ; 0.00203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.2
Solubility :	0.195 mg/ml ; 0.000625 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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