Compound information
- Natural Products
- NACP100795
- Molecular Formula
- C29H39NO6S
- Molecular Weight
- 529.249808968 g/mol
- Structure
-
- IUPAC Name
- 2-[2,10-dihydroxy-18-(1-hydroxy-1-methyl-ethyl)-13,21-dimethyl-12,17-dioxa-7-thia-5-azapentacyclo[11.8.0.03,11.04,8.016,21]henicosa-3,5,8,10-tetraen-9-yl]-4-methyl-hex-4-en-3-one
- InChI
- InChI=1S/C29H39NO6S/c1-8-14(2)21(31)15(3)18-22(32)24-19(20-25(18)37-13-30-20)23(33)26-28(6)11-9-16(27(4,5)34)35-17(28)10-12-29(26,7)36-24/h8,13,15-17,23,26,32-34H,9-12H2,1-7H3
- InChI Key
- PCXYNPZFXNAMHW-UHFFFAOYSA-N
- SMILES
- O=C(C(=CC)C)C(C=1C(O)=C2OC3(C)CCC4OC(CCC4(C)C3C(O)C2=C5N=CSC51)C(O)(C)C)C
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0155302
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 37 | Ring Count | 5 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 8 | Hydrogen Bond Donor Count | 3 |
| Topological Polar Surface Area | 109.11 Å2 | LogP | 3.83 |
| LogS | -3.539 | LogD | 3.335 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 1.0 | Pgp substrate | 0.011 |
| HIA | 0.959 | F20 % | 0.986 |
| F30 % | 0.888 | Caco-2 | -4.877 |
| MDCK | -4.755 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.534 | PPB | 85.45 |
| VD | 3.605 | Fu | 1.681 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.005 | CYP1A2 substrate | 0.352 |
| CYP2A6 substrate | 0.486 | CYP2B6 substrate | 0.536 |
| CYP2C19 inhibitor | 0.027 | CYP2C19 substrate | 0.378 |
| CYP2C8 substrate | 0.479 | CYP2C9 inhibitor | 0.016 |
| CYP2C9 substrate | 0.011 | CYP2D6 inhibitor | 0.006 |
| CYP2D6 substrate | 0.083 | CYP2E1 substrate | 0.257 |
| CYP3A4 inhibitor | 0.069 | CYP3A4 substrate | 0.998 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.102 | CL | 10.943 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.004 | Hepatotoxicity | 0.033 |
| Mutagenicity | 0.134 | Rat Oral Acute Toxicity | 0.291 |
| FDAMDD | 0.912 | Skin Sensitization | 0.001 |
| Carcinogenicity | 0.292 | Eye Corrosion | 0.003 |
| Eye Irritation | 0.0 | Respiratory Toxicity | 0.709 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 2.12 | IGC50 | 4.904 |
| LC50FM | 6.757 | LC50DM | 6.237 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.204 | NR-AR-LBD | 0.362 |
| NR-AhR | 0.384 | NR-Aromatase | 0.957 |
| NR-ER | 0.393 | NR-ER-LBD | 0.795 |
| NR-PPAR-gamma | 0.919 | SR-ARE | 0.568 |
| SR-ATAD5 | 0.533 | SR-HSE | 0.918 |
| SR-MMP | 0.96 | SR-p53 | 0.77 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.