2-(4-(2-Fluoro-5-(3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl)phenyl)-1H-pyrazol-1-yl)ethan-1-ol

Introduction

CAS No. :	879487-87-3	MDL No. :	MFCD28963939
Formula :	C20H18FN5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JQGOCCALXFSRHZ-UHFFFAOYSA-N
M.W :	363.39	Pubchem ID :	11703284
Synonyms :		Chemical Name :	2-(4-(2-Fluoro-5-(3-(6-methylpyridin-2-yl)-1H-pyrazol-4-yl)phenyl)-1H-pyrazol-1-yl)ethan-1-ol

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.15
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	100.63
TPSA :	79.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.99
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	3.86
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.73
Solubility :	0.0682 mg/ml ; 0.000188 mol/l
Class :	Soluble
Log S (Ali) :	-3.46
Solubility :	0.125 mg/ml ; 0.000343 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-7.28
Solubility :	0.0000191 mg/ml ; 0.0000000526 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.14

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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