Compound information

Natural Products
ZC1321473
Molecular Formula
C21H30FN3O5S
Molecular Weight
455.18902028 g/mol
Structure
IUPAC Name
tert-butyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxylate
InChI
InChI=1S/C21H30FN3O5S/c1-21(2,3)30-20(27)24-10-8-16(9-11-24)19(26)23-12-14-25(15-13-23)31(28,29)18-6-4-17(22)5-7-18/h4-7,16H,8-15H2,1-3H3
InChI Key
KYEQVULACGHIIV-UHFFFAOYSA-N
SMILES
CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)CC1
Source
ZINC000012938798

Warheads

Carbamate


ADMET Property

Physicochemical Property

Property Value Property Value
Heavy Atom Count 31 Ring Count 3
Heteroatom Count 10 Rotatable Bond Count 3
Hydrogen Bond Acceptor Count 5 Hydrogen Bond Donor Count 0
Topological Polar Surface Area 87.23 Å2 LogP 2.422
LogS -3.781 LogD 3.099


Absorption

Property Value Property Value
Pgp inhibitor 0.134 Pgp substrate 0.957
HIA 0.974 F20 % 0.994
F30 % 0.91 Caco-2 -4.488
MDCK -4.934


Distribution

Property Value Property Value
BBB Penetration 0.893 PPB 93.451
VD 1.151 Fu 1.013


Metabolism

Property Value Property Value
CYP1A2 inhibitor 0.004 CYP1A2 substrate 0.385
CYP2A6 substrate 0.42 CYP2B6 substrate 0.628
CYP2C19 inhibitor 0.59 CYP2C19 substrate 0.714
CYP2C8 substrate 0.527 CYP2C9 inhibitor 0.227
CYP2C9 substrate 0.999 CYP2D6 inhibitor 0.051
CYP2D6 substrate 0.706 CYP2E1 substrate 0.501
CYP3A4 inhibitor 0.4 CYP3A4 substrate 1.0


Excretion

Property Value Property Value
T1/2 0.122 CL 3.854


Toxicity

Property Value Property Value
hERG Blockers 0.718 Hepatotoxicity 0.997
Mutagenicity 0.533 Rat Oral Acute Toxicity 0.31
FDAMDD 0.542 Skin Sensitization 0.0
Carcinogenicity 0.65 Eye Corrosion 0.002
Eye Irritation 0.001 Respiratory Toxicity 0.133


Environmental Toxicity

Property Value Property Value
Bioconcentration Factors 0.287 IGC50 2.34
LC50FM -10.879 LC50DM -0.21


Tox21 Pathway

Property Value Property Value
NR-AR 0.258 NR-AR-LBD 0.304
NR-AhR 0.033 NR-Aromatase 0.062
NR-ER 0.265 NR-ER-LBD 0.428
NR-PPAR-gamma 0.097 SR-ARE 0.779
SR-ATAD5 0.349 SR-HSE 0.109
SR-MMP 0.014 SR-p53 0.059


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CI001192

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CI001190

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Similar covalent drugs

No similar covalent drugs found for this compound.