Compound information

Natural Products
ZC3174860
Molecular Formula
C23H25F3N2O3
Molecular Weight
434.18172732 g/mol
Structure
IUPAC Name
tert-butyl 4-[[3-[[5-(trifluoromethyl)-2-pyridyl]oxy]phenyl]methylene]piperidine-1-carboxylate
InChI
InChI=1S/C23H25F3N2O3/c1-22(2,3)31-21(29)28-11-9-16(10-12-28)13-17-5-4-6-19(14-17)30-20-8-7-18(15-27-20)23(24,25)26/h4-8,13-15H,9-12H2,1-3H3
InChI Key
QCDWBPDXKWWGSM-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
Source
ZINC000115024123

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 31 Ring Count 3
Heteroatom Count 8 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 4 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 51.66 Å2 LogP 5.239
LogS -5.986 LogD 3.921


Absorption

Property Value Property Value
Pgp inhibitor 0.873 Pgp substrate 0.062
HIA 0.966 F20 % 0.954
F30 % 0.966 Caco-2 -4.558
MDCK -4.755


Distribution

Property Value Property Value
BBB Penetration 0.191 PPB 97.105
VD 3.563 Fu 2.175


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.759 CYP1A2 substrate 0.531
CYP2A6 substrate 0.546 CYP2B6 substrate 0.693
CYP2C19 inhibitor 0.89 CYP2C19 substrate 0.819
CYP2C8 substrate 0.543 CYP2C9 inhibitor 0.899
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.356
CYP2D6 substrate 0.816 CYP2E1 substrate 0.422
CYP3A4 inhibitor 0.307 CYP3A4 substrate 0.999


Excretion

Property Value Property Value
T1/2 0.088 CL 5.631


Toxicity

Property Value Property Value
hERG Blockers 0.663 Hepatotoxicity 0.179
Mutagenicity 0.024 Rat Oral Acute Toxicity 0.675
FDAMDD 0.951 Skin Sensitization 0.929
Carcinogenicity 0.289 Eye Corrosion 0.001
Eye Irritation 0.0 Respiratory Toxicity 0.933


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 1.2 IGC50 4.554
LC50FM 5.108 LC50DM 6.342


Tox21 Pathway

Property Value Property Value
NR-AR 0.34 NR-AR-LBD 0.218
NR-AhR 0.217 NR-Aromatase 0.513
NR-ER 0.565 NR-ER-LBD 0.517
NR-PPAR-gamma 0.315 SR-ARE 0.723
SR-ATAD5 0.263 SR-HSE 0.287
SR-MMP 0.318 SR-p53 0.222


Similar covalent inhibitors

CI000752

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CI000727

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CI000751

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CI000749

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CI001142

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CI000747

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CI000750

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CI000748

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CI001139

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CI001143

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CI001145

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CI001141

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CI001133

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CI001134

Similarity Score: 0.56

CI000741

Similarity Score: 0.53

CI000743

Similarity Score: 0.53

CI000742

Similarity Score: 0.51



Similar covalent drugs

No similar covalent drugs found for this compound.