Chemoinformaics analysis of cycloart-24-en-beta,25-diol
Molecular Weight | 442.728 | nRot | 5 |
Heavy Atom Molecular Weight | 392.328 | nRig | 23 |
Exact Molecular Weight | 442.381 | nRing | 5 |
Solubility: LogS | -4.932 | nHRing | 0 |
Solubility: LogP | 6.467 | 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 | 5 |
No. of Hydrogen atom | 50 | 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 | 85.0436 |
nHD | 2 | BPOL | 50.1604 |
QED | 0.444 |
Synth | 5.572 |
Natural Product Likeliness | 3.396 |
NR-PPAR-gamma | 0.42 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.057 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.974 |
MDCK | 0.000015 |
BBB | 0.213 |
PPB | 0.954047 |
VDSS | 1.232 |
FU | 0.0270766 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.282 |
CYP2c19-inh | 0.052 |
CYP2c19-sub | 0.937 |
CYP2c9-inh | 0.196 |
CYP2c9-sub | 0.264 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.637 |
CYP3a4-inh | 0.8 |
CYP3a4-sub | 0.673 |
CL | 8.268 |
T12 | 0.072 |
hERG | 0.186 |
Ames | 0.003 |
ROA | 0.543 |
SkinSen | 0.934 |
Carcinogencity | 0.063 |
EI | 0.073 |
Respiratory | 0.927 |
NR-Aromatase | 0.676 |
Antiviral | No |
Prediction | 0.727541 |