1175536-50-1 (2R,3R)-2-(2,4-Difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)butane-2,3-diol methanesulfonat

Introduction

CAS No. :	1175536-50-1	MDL No. :	MFCD28964178
Formula :	C13H17F2N3O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWPFLARVZWFRBO-DAIXLEOSSA-N
M.W :	365.35	Pubchem ID :	112500554
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	9.0
Num. H-bond donors :	3.0
Molar Refractivity :	79.77
TPSA :	133.92 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) :	-8.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	-0.5
Log Po/w (WLOGP) :	2.14
Log Po/w (MLOGP) :	0.73
Log Po/w (SILICOS-IT) :	1.44
Consensus Log Po/w :	1.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	4.98 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	5.22 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.513 mg/ml ; 0.0014 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.49

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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