Chemoinformaics analysis of 22-dehydroclerosterol
Molecular Weight | 410.686 | nRot | 5 |
Heavy Atom Molecular Weight | 364.318 | nRig | 22 |
Exact Molecular Weight | 410.355 | nRing | 4 |
Solubility: LogS | -6.853 | nHRing | 0 |
Solubility: LogP | 7.146 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 46 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 29 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 79.9045 |
nHD | 1 | BPOL | 46.1475 |
QED | 0.46 |
Synth | 4.746 |
Natural Product Likeliness | 3.017 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.154 |
Pgp-sub | 0 |
HIA | 0.009 |
CACO-2 | -4.656 |
MDCK | 0.00000822 |
BBB | 0.656 |
PPB | 0.986609 |
VDSS | 2.477 |
FU | 0.0157507 |
CYP1A2-inh | 0.065 |
CYP1A2-sub | 0.657 |
CYP2c19-inh | 0.077 |
CYP2c19-sub | 0.947 |
CYP2c9-inh | 0.154 |
CYP2c9-sub | 0.196 |
CYP2d6-inh | 0.073 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.504 |
CYP3a4-sub | 0.697 |
CL | 15.14 |
T12 | 0.015 |
hERG | 0.011 |
Ames | 0.022 |
ROA | 0.046 |
SkinSen | 0.018 |
Carcinogencity | 0.097 |
EI | 0.009 |
Respiratory | 0.431 |
NR-Aromatase | 0.015 |
Antiviral | No |
Prediction | 0.672267 |