Chemoinformaics analysis of cycloart-25-ene-beta,25-diol
Molecular Weight | 442.728 | nRot | 4 |
Heavy Atom Molecular Weight | 392.328 | nRig | 23 |
Exact Molecular Weight | 442.381 | nRing | 5 |
Solubility: LogS | -5.134 | nHRing | 0 |
Solubility: LogP | 6.555 | 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 | 0.454 |
Synth | 5.599 |
Natural Product Likeliness | 3.396 |
NR-PPAR-gamma | 0.091 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.015 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.935 |
MDCK | 0.0000111 |
BBB | 0.103 |
PPB | 0.964714 |
VDSS | 1.261 |
FU | 0.0227935 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.221 |
CYP2c19-inh | 0.081 |
CYP2c19-sub | 0.914 |
CYP2c9-inh | 0.271 |
CYP2c9-sub | 0.43 |
CYP2d6-inh | 0.22 |
CYP2d6-sub | 0.517 |
CYP3a4-inh | 0.853 |
CYP3a4-sub | 0.541 |
CL | 5.979 |
T12 | 0.163 |
hERG | 0.181 |
Ames | 0.001 |
ROA | 0.334 |
SkinSen | 0.949 |
Carcinogencity | 0.08 |
EI | 0.212 |
Respiratory | 0.892 |
NR-Aromatase | 0.671 |
Antiviral | No |
Prediction | 0.727374 |