Chemoinformaics analysis of Civetone
Molecular Weight | 250.426 | nRot | 0 |
Heavy Atom Molecular Weight | 220.186 | nRig | 18 |
Exact Molecular Weight | 250.23 | nRing | 1 |
Solubility: LogS | -3.488 | nHRing | 0 |
Solubility: LogP | 4.713 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 49.1958 |
nHD | 0 | BPOL | 30.9642 |
QED | 0.512 |
Synth | 2.599 |
Natural Product Likeliness | 0.44 |
NR-PPAR-gamma | 0.964 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0 |
HIA | 0.021 |
CACO-2 | -4.846 |
MDCK | 0.0000216 |
BBB | 0.71 |
PPB | 0.966489 |
VDSS | 1.958 |
FU | 0.0106335 |
CYP1A2-inh | 0.326 |
CYP1A2-sub | 0.254 |
CYP2c19-inh | 0.317 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.228 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.105 |
CYP2d6-sub | 0.881 |
CYP3a4-inh | 0.39 |
CYP3a4-sub | 0.072 |
CL | 4.693 |
T12 | 0.874 |
hERG | 0.127 |
Ames | 0.059 |
ROA | 0.06 |
SkinSen | 0.946 |
Carcinogencity | 0.17 |
EI | 0.969 |
Respiratory | 0.851 |
NR-Aromatase | 0.127 |
Antiviral | Yes |
Prediction | 0.655368 |