Chemoinformaics analysis of Cathasterone
Molecular Weight | 432.689 | nRot | 5 |
Heavy Atom Molecular Weight | 384.305 | nRig | 8 |
Exact Molecular Weight | 432.36 | nRing | 4 |
Solubility: LogS | -2.708 | nHRing | 0 |
Solubility: LogP | 0.884 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 79 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 28 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 81.1721 |
nHD | 2 | BPOL | 49.0219 |
QED | 0.278 |
Synth | 2.209 |
Natural Product Likeliness | 0.653 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.984 |
HIA | 0.004 |
CACO-2 | -5.114 |
MDCK | 0.0000793 |
BBB | 0.839 |
PPB | 0.732193 |
VDSS | 0.969 |
FU | 0.357305 |
CYP1A2-inh | 0.235 |
CYP1A2-sub | 0.351 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.083 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.254 |
CYP2d6-sub | 0.709 |
CYP3a4-inh | 0.022 |
CYP3a4-sub | 0.175 |
CL | 8.315 |
T12 | 0.629 |
hERG | 0.281 |
Ames | 0.01 |
ROA | 0.015 |
SkinSen | 0.204 |
Carcinogencity | 0.042 |
EI | 0.013 |
Respiratory | 0.189 |
NR-Aromatase | 0.007 |
Antiviral | Yes |
Prediction | 0.615111 |