Chemoinformaics analysis of Graveolide
Molecular Weight | 248.322 | nRot | 0 |
Heavy Atom Molecular Weight | 228.162 | nRig | 18 |
Exact Molecular Weight | 248.141 | nRing | 3 |
Solubility: LogS | -2.678 | nHRing | 1 |
Solubility: LogP | 2.387 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 40.7919 |
nHD | 0 | BPOL | 23.5361 |
QED | 0.488 |
Synth | 4.315 |
Natural Product Likeliness | 3.313 |
NR-PPAR-gamma | 0.083 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.027 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -4.671 |
MDCK | 0.0000285 |
BBB | 0.094 |
PPB | 0.852789 |
VDSS | 0.7 |
FU | 0.141076 |
CYP1A2-inh | 0.194 |
CYP1A2-sub | 0.433 |
CYP2c19-inh | 0.185 |
CYP2c19-sub | 0.847 |
CYP2c9-inh | 0.174 |
CYP2c9-sub | 0.201 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.134 |
CYP3a4-inh | 0.657 |
CYP3a4-sub | 0.481 |
CL | 15.94 |
T12 | 0.773 |
hERG | 0.028 |
Ames | 0.111 |
ROA | 0.608 |
SkinSen | 0.822 |
Carcinogencity | 0.863 |
EI | 0.961 |
Respiratory | 0.946 |
NR-Aromatase | 0.861 |
Antiviral | Yes |
Prediction | 0.864358 |