Chemoinformaics analysis of Dammarenediol II
Molecular Weight | 444.744 | nRot | 4 |
Heavy Atom Molecular Weight | 392.328 | nRig | 2 |
Exact Molecular Weight | 444.397 | nRing | 4 |
Solubility: LogS | -2.258 | nHRing | 0 |
Solubility: LogP | 2.352 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 86.3772 |
nHD | 2 | BPOL | 52.1668 |
QED | 0.468 |
Synth | 2.144 |
Natural Product Likeliness | 0.59 |
NR-PPAR-gamma | 0.921 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0 |
HIA | 0.017 |
CACO-2 | -4.858 |
MDCK | 0.0000261 |
BBB | 0.97 |
PPB | 0.946074 |
VDSS | 0.32 |
FU | 0.025952 |
CYP1A2-inh | 0.074 |
CYP1A2-sub | 0.492 |
CYP2c19-inh | 0.037 |
CYP2c19-sub | 0.284 |
CYP2c9-inh | 0.077 |
CYP2c9-sub | 0.959 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.156 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.036 |
CL | 2.066 |
T12 | 0.824 |
hERG | 0.015 |
Ames | 0.015 |
ROA | 0.207 |
SkinSen | 0.6 |
Carcinogencity | 0.568 |
EI | 0.988 |
Respiratory | 0.693 |
NR-Aromatase | 0.018 |
Antiviral | No |
Prediction | 0.595467 |