Chemoinformaics analysis of (+)-NORPATCHOULENOL
Molecular Weight | 206.329 | nRot | 0 |
Heavy Atom Molecular Weight | 184.153 | nRig | 13 |
Exact Molecular Weight | 206.167 | nRing | 4 |
Solubility: LogS | -3.589 | nHRing | 0 |
Solubility: LogP | 3.381 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 14 | 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 | 38.8514 |
nHD | 1 | BPOL | 22.0706 |
QED | 0.604 |
Synth | 5.452 |
Natural Product Likeliness | 2.666 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.411 |
MDCK | 0.0000216 |
BBB | 0.267 |
PPB | 0.925084 |
VDSS | 0.945 |
FU | 0.108897 |
CYP1A2-inh | 0.22 |
CYP1A2-sub | 0.631 |
CYP2c19-inh | 0.552 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.353 |
CYP2c9-sub | 0.409 |
CYP2d6-inh | 0.015 |
CYP2d6-sub | 0.803 |
CYP3a4-inh | 0.292 |
CYP3a4-sub | 0.388 |
CL | 15.346 |
T12 | 0.099 |
hERG | 0.011 |
Ames | 0.007 |
ROA | 0.109 |
SkinSen | 0.148 |
Carcinogencity | 0.322 |
EI | 0.114 |
Respiratory | 0.954 |
NR-Aromatase | 0.55 |
Antiviral | Yes |
Prediction | 0.855764 |