Compound information
- Natural Products
- NACP100623
- Molecular Formula
- C35H43NO12
- Molecular Weight
- 669.278525816 g/mol
- Structure
-
- IUPAC Name
- [2,7-diacetoxy-11-(1-acetoxy-1-methyl-ethyl)-5,9-dimethyl-14-oxo-4-propanoyloxy-16-oxatetracyclo[7.5.2.01,10.03,7]hexadec-12-en-8-yl] pyridine-3-carboxylate
- InChI
- InChI=1S/C35H43NO12/c1-9-25(41)45-27-18(2)15-35(48-21(5)39)26(27)29(44-19(3)37)34-17-43-33(8,31(35)46-30(42)22-11-10-14-36-16-22)28(34)23(12-13-24(34)40)32(6,7)47-20(4)38/h10-14,16,18,23,26-29,31H,9,15,17H2,1-8H3
- InChI Key
- PCIUYMZKLOLSFK-UHFFFAOYSA-N
- SMILES
- O=C(OC1C2(OCC3(C(=O)C=CC(C23)C(OC(=O)C)(C)C)C(OC(=O)C)C4C(OC(=O)CC)C(C)CC14OC(=O)C)C)C=5C=NC=CC5
- CAS
- SuperClass
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- SubClass
- Pentacarboxylic acids and derivatives
- Source
- CNP0117100
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 48 | Ring Count | 5 |
| Heteroatom Count | 13 | Rotatable Bond Count | 8 |
| Hydrogen Bond Acceptor Count | 13 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 170.69 Å2 | LogP | 2.898 |
| LogS | -4.748 | LogD | 2.532 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 1.0 | Pgp substrate | 0.804 |
| HIA | 0.011 | F20 % | 0.05 |
| F30 % | 0.015 | Caco-2 | -5.336 |
| MDCK | -6.074 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.998 | PPB | 41.999 |
| VD | 0.78 | Fu | 0.917 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.168 |
| CYP2A6 substrate | 0.271 | CYP2B6 substrate | 0.245 |
| CYP2C19 inhibitor | 0.031 | CYP2C19 substrate | 0.221 |
| CYP2C8 substrate | 0.38 | CYP2C9 inhibitor | 0.062 |
| CYP2C9 substrate | 0.05 | CYP2D6 inhibitor | 0.102 |
| CYP2D6 substrate | 0.098 | CYP2E1 substrate | 0.17 |
| CYP3A4 inhibitor | 0.768 | CYP3A4 substrate | 1.0 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.151 | CL | 3.833 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.007 | Hepatotoxicity | 0.89 |
| Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.988 |
| FDAMDD | 0.999 | Skin Sensitization | 0.0 |
| Carcinogenicity | 0.291 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.225 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.866 | IGC50 | 4.209 |
| LC50FM | 5.701 | LC50DM | 5.892 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.387 | NR-AR-LBD | 0.343 |
| NR-AhR | 0.003 | NR-Aromatase | 0.175 |
| NR-ER | 0.103 | NR-ER-LBD | 0.717 |
| NR-PPAR-gamma | 0.649 | SR-ARE | 0.788 |
| SR-ATAD5 | 0.541 | SR-HSE | 0.717 |
| SR-MMP | 0.957 | SR-p53 | 0.229 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.