Chemoinformaics analysis of Heraclenol
Molecular Weight | 304.298 | nRot | 4 |
Heavy Atom Molecular Weight | 288.17 | nRig | 16 |
Exact Molecular Weight | 304.095 | nRing | 3 |
Solubility: LogS | -3.003 | nHRing | 2 |
Solubility: LogP | 1.62 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | 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 | 6 | No. of Arom Bond | 15 |
nHA | 6 | APOL | 42.2007 |
nHD | 2 | BPOL | 22.1273 |
QED | 0.717 |
Synth | 3.335 |
Natural Product Likeliness | 1.685 |
NR-PPAR-gamma | 0.43 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.037 |
HIA | 0.033 |
CACO-2 | -4.939 |
MDCK | 0.0000249 |
BBB | 0.06 |
PPB | 0.82864 |
VDSS | 0.823 |
FU | 0.133944 |
CYP1A2-inh | 0.894 |
CYP1A2-sub | 0.336 |
CYP2c19-inh | 0.122 |
CYP2c19-sub | 0.082 |
CYP2c9-inh | 0.417 |
CYP2c9-sub | 0.279 |
CYP2d6-inh | 0.661 |
CYP2d6-sub | 0.377 |
CYP3a4-inh | 0.283 |
CYP3a4-sub | 0.205 |
CL | 11.919 |
T12 | 0.707 |
hERG | 0.024 |
Ames | 0.15 |
ROA | 0.185 |
SkinSen | 0.092 |
Carcinogencity | 0.872 |
EI | 0.014 |
Respiratory | 0.042 |
NR-Aromatase | 0.762 |
Antiviral | Yes |
Prediction | 0.798501 |