Chemoinformaics analysis of Z-?-trans-Bergamotol
Molecular Weight | 220.356 | nRot | 4 |
Heavy Atom Molecular Weight | 196.164 | nRig | 9 |
Exact Molecular Weight | 220.183 | nRing | 3 |
Solubility: LogS | -3.636 | nHRing | 0 |
Solubility: LogP | 4.276 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 16 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 41.855 |
nHD | 1 | BPOL | 24.077 |
QED | 0.716 |
Synth | 4.952 |
Natural Product Likeliness | 3.681 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.344 |
MDCK | 0.0000149 |
BBB | 0.737 |
PPB | 0.938402 |
VDSS | 3.141 |
FU | 0.0488359 |
CYP1A2-inh | 0.4 |
CYP1A2-sub | 0.283 |
CYP2c19-inh | 0.107 |
CYP2c19-sub | 0.628 |
CYP2c9-inh | 0.13 |
CYP2c9-sub | 0.385 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.556 |
CYP3a4-inh | 0.187 |
CYP3a4-sub | 0.237 |
CL | 17.334 |
T12 | 0.236 |
hERG | 0.012 |
Ames | 0.004 |
ROA | 0.018 |
SkinSen | 0.845 |
Carcinogencity | 0.149 |
EI | 0.963 |
Respiratory | 0.298 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.831096 |