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

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

CAS No. :864082-47-3MDL No. :MFCD16618404Formula :C21H16F4N4O2Boiling Point :-Linear Structure Formula :-InChI Key :OLII

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CAS No. :864082-47-3 Brand :Qitai
Formula :C21H16F4N4O2 M.W :432.37

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:
GHS Pictogram: