Chemoinformaics analysis of Cycloartane
Molecular Weight | 412.746 | nRot | 5 |
Heavy Atom Molecular Weight | 360.33 | nRig | 22 |
Exact Molecular Weight | 412.407 | nRing | 5 |
Solubility: LogS | -7.508 | nHRing | 0 |
Solubility: LogP | 8.861 | 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 | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | 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 | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 84.7732 |
nHD | 0 | BPOL | 52.1668 |
QED | 0.422 |
Synth | 5.187 |
Natural Product Likeliness | 2.674 |
NR-PPAR-gamma | 0.02 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.014 |
CACO-2 | -5.106 |
MDCK | 0.00000597 |
BBB | 0.282 |
PPB | 0.991445 |
VDSS | 1.893 |
FU | 0.016711 |
CYP1A2-inh | 0.021 |
CYP1A2-sub | 0.308 |
CYP2c19-inh | 0.087 |
CYP2c19-sub | 0.971 |
CYP2c9-inh | 0.066 |
CYP2c9-sub | 0.617 |
CYP2d6-inh | 0.038 |
CYP2d6-sub | 0.193 |
CYP3a4-inh | 0.259 |
CYP3a4-sub | 0.363 |
CL | 10.256 |
T12 | 0.006 |
hERG | 0.085 |
Ames | 0.05 |
ROA | 0.075 |
SkinSen | 0.857 |
Carcinogencity | 0.018 |
EI | 0.549 |
Respiratory | 0.832 |
NR-Aromatase | 0.301 |
Antiviral | No |
Prediction | 0.646503 |