Chemoinformaics analysis of 25-Beta-Spirosta-3-5-Diene
Molecular Weight | 396.615 | nRot | 0 |
Heavy Atom Molecular Weight | 356.295 | nRig | 30 |
Exact Molecular Weight | 396.303 | nRing | 6 |
Solubility: LogS | -6.499 | nHRing | 2 |
Solubility: LogP | 6.247 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 69 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 73.3657 |
nHD | 0 | BPOL | 43.6003 |
QED | 0.464 |
Synth | 5.377 |
Natural Product Likeliness | 3.486 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.997 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.941 |
MDCK | 0.0000311 |
BBB | 0.51 |
PPB | 0.987668 |
VDSS | 1.822 |
FU | 0.0139951 |
CYP1A2-inh | 0.033 |
CYP1A2-sub | 0.465 |
CYP2c19-inh | 0.139 |
CYP2c19-sub | 0.963 |
CYP2c9-inh | 0.19 |
CYP2c9-sub | 0.204 |
CYP2d6-inh | 0.064 |
CYP2d6-sub | 0.891 |
CYP3a4-inh | 0.419 |
CYP3a4-sub | 0.661 |
CL | 23.334 |
T12 | 0.032 |
hERG | 0.964 |
Ames | 0.034 |
ROA | 0.203 |
SkinSen | 0.969 |
Carcinogencity | 0.074 |
EI | 0.011 |
Respiratory | 0.969 |
NR-Aromatase | 0.486 |
Antiviral | No |
Prediction | 0.50758 |