2-(2,4-Difluorophenyl)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-ol

Introduction

CAS No. :	86386-73-4	MDL No. :	MFCD00274549
Formula :	C13H12F2N6O	Boiling Point :	-
Linear Structure Formula :	F2C6H3C(CH2N3C2H2)2OH	InChI Key :	RFHAOTPXVQNOHP-UHFFFAOYSA-N
M.W :	306.27	Pubchem ID :	3365
Synonyms :	UK-49858	Chemical Name :	2-(2,4-Difluorophenyl)-1,3-di(1H-1,2,4-triazol-1-yl)propan-2-ol

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.23
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.71
TPSA :	81.65 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.41
Log Po/w (XLOGP3) :	0.35
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	0.71
Consensus Log Po/w :	0.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	2.08 mg/ml ; 0.0068 mol/l
Class :	Soluble
Log S (Ali) :	-1.63
Solubility :	7.2 mg/ml ; 0.0235 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0883 mg/ml ; 0.000288 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.91

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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