Chemoinformaics analysis of (3S,6R,8S,11R,12S,15S,16R,19R,21R)-3,7,7,11,16,20,20-heptamethylpentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene-8,19-diol
Molecular Weight | 442.728 | nRot | 0 |
Heavy Atom Molecular Weight | 392.328 | nRig | 27 |
Exact Molecular Weight | 442.381 | nRing | 5 |
Solubility: LogS | -5.831 | nHRing | 0 |
Solubility: LogP | 6.595 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | 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 | 50 | 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 | 85.0436 |
nHD | 2 | BPOL | 50.1604 |
QED | 0.391 |
Synth | 4.777 |
Natural Product Likeliness | 2.721 |
NR-PPAR-gamma | 0.037 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.592 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.834 |
MDCK | 0.000016 |
BBB | 0.036 |
PPB | 0.968138 |
VDSS | 1.199 |
FU | 0.0187552 |
CYP1A2-inh | 0.037 |
CYP1A2-sub | 0.158 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.848 |
CYP2c9-inh | 0.18 |
CYP2c9-sub | 0.408 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.784 |
CYP3a4-inh | 0.196 |
CYP3a4-sub | 0.273 |
CL | 4.616 |
T12 | 0.056 |
hERG | 0.012 |
Ames | 0.004 |
ROA | 0.33 |
SkinSen | 0.314 |
Carcinogencity | 0.009 |
EI | 0.408 |
Respiratory | 0.973 |
NR-Aromatase | 0.215 |
Antiviral | No |
Prediction | 0.668992 |