Chemoinformaics analysis of SESQUISABINENE
Molecular Weight | 204.357 | nRot | 4 |
Heavy Atom Molecular Weight | 180.165 | nRig | 9 |
Exact Molecular Weight | 204.188 | nRing | 2 |
Solubility: LogS | -5.449 | nHRing | 0 |
Solubility: LogP | 5.285 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.581 |
Synth | 4.495 |
Natural Product Likeliness | 3.419 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.009 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.494 |
MDCK | 0.0000153 |
BBB | 0.932 |
PPB | 0.967799 |
VDSS | 2.442 |
FU | 0.0405707 |
CYP1A2-inh | 0.683 |
CYP1A2-sub | 0.317 |
CYP2c19-inh | 0.374 |
CYP2c19-sub | 0.889 |
CYP2c9-inh | 0.239 |
CYP2c9-sub | 0.572 |
CYP2d6-inh | 0.149 |
CYP2d6-sub | 0.588 |
CYP3a4-inh | 0.431 |
CYP3a4-sub | 0.252 |
CL | 15.582 |
T12 | 0.061 |
hERG | 0.019 |
Ames | 0.01 |
ROA | 0.078 |
SkinSen | 0.075 |
Carcinogencity | 0.164 |
EI | 0.947 |
Respiratory | 0.245 |
NR-Aromatase | 0.011 |
Antiviral | Yes |
Prediction | 0.803338 |