Compound information
- Natural Products
- NACP100721
- Molecular Formula
- C29H45NO3
- Molecular Weight
- 455.3399443 g/mol
- Structure
-
- IUPAC Name
- (17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) 3-(1-piperidyl)propanoate
- InChI
- InChI=1S/C29H45NO3/c1-20(31)24-9-10-25-23-8-7-21-19-22(33-27(32)13-18-30-16-5-4-6-17-30)11-14-28(21,2)26(23)12-15-29(24,25)3/h9,21-23,25-26H,4-8,10-19H2,1-3H3
- InChI Key
- PCQOCZFRNWALDD-UHFFFAOYSA-N
- SMILES
- O=C(OC1CCC2(C)C(CCC3C4CC=C(C(=O)C)C4(C)CCC32)C1)CCN5CCCCC5
- CAS
- 895907-25-2
- SuperClass
- Lipids and lipid-like molecules
- Class
- Steroids and steroid derivatives
- SubClass
- Steroid esters
- Source
- CNP0212576
Warheads
- Michael Acceptor
-
ADMET Property
Physicochemical Property
Property | Value | Property | Value |
---|---|---|---|
Heavy Atom Count | 33 | Ring Count | 5 |
Heteroatom Count | 4 | Rotatable Bond Count | 5 |
Hydrogen Bond Acceptor Count | 4 | Hydrogen Bond Donor Count | 0 |
Topological Polar Surface Area | 46.61 Å2 | LogP | 5.047 |
LogS | -6.23 | LogD | 4.042 |
Absorption
Property | Value | Property | Value |
---|---|---|---|
Pgp inhibitor | 1.0 | Pgp substrate | 0.015 |
HIA | 0.972 | F20 % | 0.317 |
F30 % | 0.086 | Caco-2 | -4.719 |
MDCK | -4.723 |
Distribution
Property | Value | Property | Value |
---|---|---|---|
BBB Penetration | 0.987 | PPB | 69.809 |
VD | 1.603 | Fu | 1.066 |
Metabolism
Property | Value | Property | Value |
---|---|---|---|
CYP1A2 inhibitor | 0.0 | CYP1A2 substrate | 0.361 |
CYP2A6 substrate | 0.383 | CYP2B6 substrate | 0.423 |
CYP2C19 inhibitor | 0.083 | CYP2C19 substrate | 0.368 |
CYP2C8 substrate | 0.274 | CYP2C9 inhibitor | 0.053 |
CYP2C9 substrate | 0.092 | CYP2D6 inhibitor | 0.076 |
CYP2D6 substrate | 0.21 | CYP2E1 substrate | 0.254 |
CYP3A4 inhibitor | 0.363 | CYP3A4 substrate | 1.0 |
Excretion
Property | Value | Property | Value |
---|---|---|---|
T1/2 | 0.053 | CL | 10.139 |
Toxicity
Property | Value | Property | Value |
---|---|---|---|
hERG Blockers | 0.993 | Hepatotoxicity | 0.131 |
Mutagenicity | 0.001 | Rat Oral Acute Toxicity | 0.224 |
FDAMDD | 0.993 | Skin Sensitization | 0.075 |
Carcinogenicity | 0.006 | Eye Corrosion | 0.001 |
Eye Irritation | 0.0 | Respiratory Toxicity | 0.903 |
Environmental Toxicity
Property | Value | Property | Value |
---|---|---|---|
Bioconcentration Factors | 0.885 | IGC50 | 4.514 |
LC50FM | 4.335 | LC50DM | 3.832 |
Tox21 Pathway
Property | Value | Property | Value |
---|---|---|---|
NR-AR | 0.345 | NR-AR-LBD | 0.236 |
NR-AhR | 0.006 | NR-Aromatase | 0.364 |
NR-ER | 0.297 | NR-ER-LBD | 0.752 |
NR-PPAR-gamma | 0.225 | SR-ARE | 0.852 |
SR-ATAD5 | 0.374 | SR-HSE | 0.336 |
SR-MMP | 0.473 | SR-p53 | 0.179 |
Similar covalent inhibitors
No similar covalent inhibitors found for this compound.
Similar covalent drugs
No similar covalent drugs found for this compound.