Compound information
- Natural Products
- NACP100295
- Molecular Formula
- C25H35NO2
- Molecular Weight
- 381.26677936 g/mol
- Structure
-
- IUPAC Name
- 8-(isobutylamino)-4,4a,6a,11a-tetramethyl-1,2,5,6,11,11b-hexahydrobenzo[a]fluorene-7,10-dione
- InChI
- InChI=1S/C25H35NO2/c1-15(2)14-26-18-12-19(27)17-13-25(6)20-9-7-8-16(3)23(20,4)10-11-24(25,5)21(17)22(18)28/h8,12,15,20,26H,7,9-11,13-14H2,1-6H3
- InChI Key
- PBEVYLRBTFIWKE-UHFFFAOYSA-N
- SMILES
- O=C1C=C(NCC(C)C)C(=O)C2=C1CC3(C)C4CCC=C(C)C4(C)CCC23C
- CAS
- SuperClass
- Class
- SubClass
- Source
- CNP0432611
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 28 | Ring Count | 4 |
Heteroatom Count | 3 | Rotatable Bond Count | 3 |
Hydrogen Bond Acceptor Count | 3 | Hydrogen Bond Donor Count | 1 |
Topological Polar Surface Area | 46.17 Å2 | LogP | 5.412 |
LogS | -5.557 | LogD | 4.702 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 0.999 | Pgp substrate | 0.016 |
HIA | 0.961 | F20 % | 0.992 |
F30 % | 0.736 | Caco-2 | -4.69 |
MDCK | -4.378 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.994 | PPB | 83.011 |
VD | 1.347 | Fu | 1.655 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.092 | CYP1A2 substrate | 0.292 |
CYP2A6 substrate | 0.22 | CYP2B6 substrate | 0.33 |
CYP2C19 inhibitor | 0.379 | CYP2C19 substrate | 0.376 |
CYP2C8 substrate | 0.271 | CYP2C9 inhibitor | 0.261 |
CYP2C9 substrate | 0.04 | CYP2D6 inhibitor | 0.226 |
CYP2D6 substrate | 0.115 | CYP2E1 substrate | 0.395 |
CYP3A4 inhibitor | 0.74 | CYP3A4 substrate | 0.96 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.25 | CL | 7.639 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.192 | Hepatotoxicity | 0.647 |
Mutagenicity | 0.0 | Rat Oral Acute Toxicity | 0.479 |
FDAMDD | 0.864 | Skin Sensitization | 0.977 |
Carcinogenicity | 0.971 | Eye Corrosion | 0.002 |
Eye Irritation | 0.011 | Respiratory Toxicity | 0.96 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.6 | IGC50 | 3.691 |
LC50FM | 6.009 | LC50DM | 5.77 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.044 | NR-AR-LBD | 0.371 |
NR-AhR | 0.019 | NR-Aromatase | 0.902 |
NR-ER | 0.46 | NR-ER-LBD | 0.748 |
NR-PPAR-gamma | 0.842 | SR-ARE | 0.916 |
SR-ATAD5 | 0.422 | SR-HSE | 0.881 |
SR-MMP | 0.984 | SR-p53 | 0.856 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.