N-(6-Fluoro-1H-indazol-5-yl)-2-methyl-6-oxo-4-(4-(trifluoromethyl)phenyl)-1,4,5,6-tetrahydropyridine

Introduction

CAS No. :	864082-47-3	MDL No. :	MFCD16618404
Formula :	C21H16F4N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLIIUAHHAZEXEX-UHFFFAOYSA-N
M.W :	432.37	Pubchem ID :	11373846
Synonyms :	RHO-15	Chemical Name :	N-(6-Fluoro-1H-indazol-5-yl)-2-methyl-6-oxo-4-(4-(trifluoromethyl)phenyl)-1,4,5,6-tetrahydropyridine-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.19
Num. rotatable bonds :	5
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	108.22
TPSA :	86.88 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	5.24
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	4.55
Consensus Log Po/w :	3.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.4
Solubility :	0.0172 mg/ml ; 0.0000397 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.43
Solubility :	0.0162 mg/ml ; 0.0000375 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.94
Solubility :	0.00000494 mg/ml ; 0.0000000114 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.89

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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