Chemoinformaics analysis of 3?-cycloartane-3,29-diol
Molecular Weight | 444.744 | nRot | 6 |
Heavy Atom Molecular Weight | 392.328 | nRig | 22 |
Exact Molecular Weight | 444.397 | nRing | 5 |
Solubility: LogS | -5.725 | nHRing | 0 |
Solubility: LogP | 6.408 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
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 | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 5 |
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 | 0.454 |
Synth | 5.422 |
Natural Product Likeliness | 2.841 |
NR-PPAR-gamma | 0.032 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.007 |
Pgp-sub | 0 |
HIA | 0.011 |
CACO-2 | -4.957 |
MDCK | 0.0000154 |
BBB | 0.343 |
PPB | 0.99273 |
VDSS | 1.481 |
FU | 0.0183852 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.25 |
CYP2c19-inh | 0.046 |
CYP2c19-sub | 0.95 |
CYP2c9-inh | 0.095 |
CYP2c9-sub | 0.156 |
CYP2d6-inh | 0.083 |
CYP2d6-sub | 0.23 |
CYP3a4-inh | 0.255 |
CYP3a4-sub | 0.291 |
CL | 16.734 |
T12 | 0.02 |
hERG | 0.12 |
Ames | 0.049 |
ROA | 0.109 |
SkinSen | 0.819 |
Carcinogencity | 0.024 |
EI | 0.032 |
Respiratory | 0.915 |
NR-Aromatase | 0.523 |
Antiviral | No |
Prediction | 0.705541 |