5-((3,5-Diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl)oxy)isophthalonitrile

Introduction

CAS No. :	473921-12-9	MDL No. :	MFCD16619314
Formula :	C17H18N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MCPUZZJBAHRIPO-UHFFFAOYSA-N
M.W :	310.35	Pubchem ID :	16739244
Synonyms :	UK-453061;UK-453,061	Chemical Name :	5-((3,5-Diethyl-1-(2-hydroxyethyl)-1H-pyrazol-4-yl)oxy)isophthalonitrile

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.35
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.95
TPSA :	94.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	0.63
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.05
Solubility :	0.276 mg/ml ; 0.000888 mol/l
Class :	Soluble
Log S (Ali) :	-3.73
Solubility :	0.0574 mg/ml ; 0.000185 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00706 mg/ml ; 0.0000228 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.13

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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