Chemoinformaics analysis of Manoyl oxide
Molecular Weight | 290.491 | nRot | 1 |
Heavy Atom Molecular Weight | 256.219 | nRig | 17 |
Exact Molecular Weight | 290.261 | nRing | 3 |
Solubility: LogS | -5.776 | nHRing | 1 |
Solubility: LogP | 5.775 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 56.873 |
nHD | 0 | BPOL | 35.845 |
QED | 0.559 |
Synth | 4.307 |
Natural Product Likeliness | 3.139 |
NR-PPAR-gamma | 0.017 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.418 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.791 |
MDCK | 0.0000105 |
BBB | 0.134 |
PPB | 0.977979 |
VDSS | 1.46 |
FU | 0.0400652 |
CYP1A2-inh | 0.057 |
CYP1A2-sub | 0.651 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.964 |
CYP2c9-inh | 0.212 |
CYP2c9-sub | 0.541 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.866 |
CYP3a4-inh | 0.719 |
CYP3a4-sub | 0.556 |
CL | 9.004 |
T12 | 0.07 |
hERG | 0.012 |
Ames | 0.012 |
ROA | 0.044 |
SkinSen | 0.178 |
Carcinogencity | 0.038 |
EI | 0.859 |
Respiratory | 0.937 |
NR-Aromatase | 0.628 |
Antiviral | No |
Prediction | 0.721384 |