(R,E)-2-(4-(2-(5-(1-(3,5-Dichloropyridin-4-yl)ethoxy)-1H-indazol-3-yl)vinyl)-1H-pyrazol-1-yl)ethan-1

Introduction

CAS No. :	1254473-64-7	MDL No. :	MFCD22124884
Formula :	C21H19Cl2N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GKJCVYLDJWTWQU-CXLRFSCWSA-N
M.W :	444.31	Pubchem ID :	46944259
Synonyms :		Chemical Name :	(R,E)-2-(4-(2-(5-(1-(3,5-Dichloropyridin-4-yl)ethoxy)-1H-indazol-3-yl)vinyl)-1H-pyrazol-1-yl)ethan-1-ol

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.19
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.08
TPSA :	88.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	4.22
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	4.67
Consensus Log Po/w :	3.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.81
Solubility :	0.00685 mg/ml ; 0.0000154 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.02
Solubility :	0.00426 mg/ml ; 0.0000096 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.2
Solubility :	0.0000281 mg/ml ; 0.0000000632 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.8

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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