Chemoinformaics analysis of (+)-HUMULENOL I
Molecular Weight | 220.356 | nRot | 0 |
Heavy Atom Molecular Weight | 196.164 | nRig | 12 |
Exact Molecular Weight | 220.183 | nRing | 1 |
Solubility: LogS | -3.591 | nHRing | 0 |
Solubility: LogP | 4.534 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
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 | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
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 | 0.612 |
Synth | 4.413 |
Natural Product Likeliness | 3.546 |
NR-PPAR-gamma | 0.01 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.401 |
MDCK | 0.0000212 |
BBB | 0.971 |
PPB | 0.905391 |
VDSS | 1.582 |
FU | 0.0958716 |
CYP1A2-inh | 0.125 |
CYP1A2-sub | 0.243 |
CYP2c19-inh | 0.102 |
CYP2c19-sub | 0.382 |
CYP2c9-inh | 0.041 |
CYP2c9-sub | 0.864 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.741 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.215 |
CL | 8.687 |
T12 | 0.174 |
hERG | 0.004 |
Ames | 0.008 |
ROA | 0.014 |
SkinSen | 0.204 |
Carcinogencity | 0.926 |
EI | 0.88 |
Respiratory | 0.019 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.832363 |