Chemoinformaics analysis of Capitasterone
Molecular Weight | 192.302 | nRot | 0 |
Heavy Atom Molecular Weight | 172.142 | nRig | 10 |
Exact Molecular Weight | 192.151 | nRing | 2 |
Solubility: LogS | -2.97 | nHRing | 0 |
Solubility: LogP | 3.058 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 35.8479 |
nHD | 1 | BPOL | 20.0641 |
QED | 0.585 |
Synth | 4.652 |
Natural Product Likeliness | 2.963 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.005 |
HIA | 0.007 |
CACO-2 | -4.329 |
MDCK | 0.0000265 |
BBB | 0.968 |
PPB | 0.706051 |
VDSS | 1.099 |
FU | 0.439418 |
CYP1A2-inh | 0.042 |
CYP1A2-sub | 0.907 |
CYP2c19-inh | 0.131 |
CYP2c19-sub | 0.901 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.832 |
CYP2d6-inh | 0.019 |
CYP2d6-sub | 0.308 |
CYP3a4-inh | 0.272 |
CYP3a4-sub | 0.4 |
CL | 3.742 |
T12 | 0.146 |
hERG | 0.001 |
Ames | 0.008 |
ROA | 0.183 |
SkinSen | 0.035 |
Carcinogencity | 0.643 |
EI | 0.396 |
Respiratory | 0.868 |
NR-Aromatase | 0.854 |
Antiviral | Yes |
Prediction | 0.682164 |