Compound information
- Natural Products
- ZC980072
- Molecular Formula
- C16H23N3O3S
- Molecular Weight
- 337.146012596 g/mol
- Structure
-
- IUPAC Name
- (4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
- InChI
- InChI=1S/C16H23N3O3S/c17-23(21,22)15-7-5-14(6-8-15)18-16(20)19-10-9-12-3-1-2-4-13(12)11-19/h5-8,12-13H,1-4,9-11H2,(H,18,20)(H2,17,21,22)/t12-,13+/m0/s1
- InChI Key
- RBCKBPBATLTPKP-QWHCGFSZSA-N
- SMILES
- NS(=O)(=O)c1ccc(NC(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1
- Source
- ZINC000008921789
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 23 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 2 |
| Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 92.5 Å2 | LogP | 2.697 |
| LogS | -4.023 | LogD | 2.168 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.062 | Pgp substrate | 0.592 |
| HIA | 0.969 | F20 % | 0.995 |
| F30 % | 0.966 | Caco-2 | -5.422 |
| MDCK | -5.867 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.482 | PPB | 99.274 |
| VD | 0.501 | Fu | 1.612 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.002 | CYP1A2 substrate | 0.563 |
| CYP2A6 substrate | 0.389 | CYP2B6 substrate | 0.452 |
| CYP2C19 inhibitor | 0.036 | CYP2C19 substrate | 0.956 |
| CYP2C8 substrate | 0.675 | CYP2C9 inhibitor | 0.051 |
| CYP2C9 substrate | 1.0 | CYP2D6 inhibitor | 0.003 |
| CYP2D6 substrate | 0.996 | CYP2E1 substrate | 0.759 |
| CYP3A4 inhibitor | 0.015 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.417 | CL | 0.944 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.028 | Hepatotoxicity | 0.753 |
| Mutagenicity | 0.006 | Rat Oral Acute Toxicity | 0.129 |
| FDAMDD | 0.626 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.494 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.235 | Respiratory Toxicity | 0.081 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.31 | IGC50 | 1.818 |
| LC50FM | -3.367 | LC50DM | -3.313 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.146 | NR-AR-LBD | 0.219 |
| NR-AhR | 0.013 | NR-Aromatase | 0.039 |
| NR-ER | 0.488 | NR-ER-LBD | 0.775 |
| NR-PPAR-gamma | 0.438 | SR-ARE | 0.125 |
| SR-ATAD5 | 0.356 | SR-HSE | 0.099 |
| SR-MMP | 0.785 | SR-p53 | 0.04 |
Similar covalent drugs
No similar covalent drugs found for this compound.