Chemoinformaics analysis of drimenin
Molecular Weight | 234.339 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 15 |
Exact Molecular Weight | 234.162 | nRing | 3 |
Solubility: LogS | -3.858 | nHRing | 1 |
Solubility: LogP | 4.682 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 41.3234 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.735 |
Synth | 3.924 |
Natural Product Likeliness | 2.563 |
NR-PPAR-gamma | 0.182 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.109 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.667 |
MDCK | 0.0000239 |
BBB | 0.142 |
PPB | 0.946319 |
VDSS | 2.317 |
FU | 0.0493772 |
CYP1A2-inh | 0.204 |
CYP1A2-sub | 0.523 |
CYP2c19-inh | 0.115 |
CYP2c19-sub | 0.625 |
CYP2c9-inh | 0.341 |
CYP2c9-sub | 0.808 |
CYP2d6-inh | 0.132 |
CYP2d6-sub | 0.842 |
CYP3a4-inh | 0.055 |
CYP3a4-sub | 0.225 |
CL | 15.171 |
T12 | 0.232 |
hERG | 0.015 |
Ames | 0.01 |
ROA | 0.91 |
SkinSen | 0.508 |
Carcinogencity | 0.914 |
EI | 0.45 |
Respiratory | 0.956 |
NR-Aromatase | 0.634 |
Antiviral | Yes |
Prediction | 0.868195 |