886230-77-9|(E)-6-Iodo-3-(2-(pyridin-2-yl)vinyl)-1-(tetrahydro-2H-pyran-2-yl)-1H-indazole

Introduction

CAS No. :	886230-77-9	MDL No. :	MFCD12405576
Formula :	C19H18IN3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QXJFRDDGGSSQDX-CSKARUKUSA-N
M.W :	431.27	Pubchem ID :	16726367
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.26
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	105.08
TPSA :	39.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.33
Log Po/w (XLOGP3) :	4.26
Log Po/w (WLOGP) :	4.36
Log Po/w (MLOGP) :	3.48
Log Po/w (SILICOS-IT) :	4.45
Consensus Log Po/w :	3.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.46
Solubility :	0.00149 mg/ml ; 0.00000345 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.81
Solubility :	0.00667 mg/ml ; 0.0000155 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.06
Solubility :	0.000375 mg/ml ; 0.000000869 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.82

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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