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

Introduction

CAS No. :	241479-74-3	MDL No. :	MFCD28411477
Formula :	C13H12F2N4O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SYSUFNUKZJVPBI-TVQRCGJNSA-N
M.W :	278.26	Pubchem ID :	53375472
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.31
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.71
TPSA :	74.73 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) :	-7.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.07
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.58
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	1.15 mg/ml ; 0.00415 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.64 mg/ml ; 0.00588 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0858 mg/ml ; 0.000308 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.15

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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