Chemoinformaics analysis of [(1S)-2-METHYL-4-OXO-3-[(Z)-PENT-2-ENYL]CYCLOPENT-2-EN-1-YL] (1R,3R)-3-[(E)-3-METHOXY-2-METHYL-3-OXOPROP-1-ENYL]-2,2-DIMETHYLCYCLOPROPANE-1-CARBOXYLATE
Molecular Weight | 374.477 | nRot | 7 |
Heavy Atom Molecular Weight | 344.237 | nRig | 0 |
Exact Molecular Weight | 374.209 | nRing | 2 |
Solubility: LogS | -7.06 | nHRing | 0 |
Solubility: LogP | 8.184 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 60.7538 |
nHD | 0 | BPOL | 36.1722 |
QED | 0.34 |
Synth | 1.623 |
Natural Product Likeliness | 0.416 |
NR-PPAR-gamma | 0.021 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.001 |
HIA | 0.002 |
CACO-2 | -4.657 |
MDCK | 0.00000803 |
BBB | 0.172 |
PPB | 0.981867 |
VDSS | 3.596 |
FU | 0.0189691 |
CYP1A2-inh | 0.242 |
CYP1A2-sub | 0.194 |
CYP2c19-inh | 0.409 |
CYP2c19-sub | 0.164 |
CYP2c9-inh | 0.147 |
CYP2c9-sub | 0.963 |
CYP2d6-inh | 0.084 |
CYP2d6-sub | 0.03 |
CYP3a4-inh | 0.181 |
CYP3a4-sub | 0.068 |
CL | 4.991 |
T12 | 0.063 |
hERG | 0.151 |
Ames | 0.007 |
ROA | 0.032 |
SkinSen | 0.942 |
Carcinogencity | 0.037 |
EI | 0.952 |
Respiratory | 0.391 |
NR-Aromatase | 0.015 |
Antiviral | Yes |
Prediction | 0.77781 |