Chemoinformaics analysis of PABULENOL
Molecular Weight | 286.283 | nRot | 4 |
Heavy Atom Molecular Weight | 272.171 | nRig | 17 |
Exact Molecular Weight | 286.084 | nRing | 3 |
Solubility: LogS | -3.29 | nHRing | 2 |
Solubility: LogP | 2.485 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 35 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 15 |
nHA | 5 | APOL | 40.0651 |
nHD | 1 | BPOL | 20.1209 |
QED | 0.589 |
Synth | 3.323 |
Natural Product Likeliness | 1.743 |
NR-PPAR-gamma | 0.299 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.011 |
Pgp-sub | 0.894 |
HIA | 0.015 |
CACO-2 | -4.841 |
MDCK | 0.0000165 |
BBB | 0.01 |
PPB | 0.902726 |
VDSS | 0.833 |
FU | 0.12839 |
CYP1A2-inh | 0.975 |
CYP1A2-sub | 0.857 |
CYP2c19-inh | 0.418 |
CYP2c19-sub | 0.089 |
CYP2c9-inh | 0.143 |
CYP2c9-sub | 0.822 |
CYP2d6-inh | 0.479 |
CYP2d6-sub | 0.862 |
CYP3a4-inh | 0.214 |
CYP3a4-sub | 0.271 |
CL | 11.69 |
T12 | 0.258 |
hERG | 0.047 |
Ames | 0.042 |
ROA | 0.123 |
SkinSen | 0.162 |
Carcinogencity | 0.838 |
EI | 0.321 |
Respiratory | 0.415 |
NR-Aromatase | 0.277 |
Antiviral | Yes |
Prediction | 0.800447 |