Chemoinformaics analysis of DATURADIOL
Molecular Weight | 442.728 | nRot | 0 |
Heavy Atom Molecular Weight | 392.328 | nRig | 26 |
Exact Molecular Weight | 442.381 | nRing | 5 |
Solubility: LogS | -4.753 | nHRing | 0 |
Solubility: LogP | 6.944 | 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 | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | 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 | 85.0436 |
nHD | 2 | BPOL | 50.1604 |
QED | 0.391 |
Synth | 4.809 |
Natural Product Likeliness | 3.451 |
NR-PPAR-gamma | 0.033 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.409 |
Pgp-sub | 0 |
HIA | 0.026 |
CACO-2 | -4.966 |
MDCK | 0.00000899 |
BBB | 0.858 |
PPB | 0.977453 |
VDSS | 1.162 |
FU | 0.033596 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.327 |
CYP2c19-inh | 0.045 |
CYP2c19-sub | 0.96 |
CYP2c9-inh | 0.105 |
CYP2c9-sub | 0.537 |
CYP2d6-inh | 0.066 |
CYP2d6-sub | 0.605 |
CYP3a4-inh | 0.238 |
CYP3a4-sub | 0.481 |
CL | 16.525 |
T12 | 0.011 |
hERG | 0.003 |
Ames | 0.033 |
ROA | 0.172 |
SkinSen | 0.026 |
Carcinogencity | 0.016 |
EI | 0.041 |
Respiratory | 0.965 |
NR-Aromatase | 0.816 |
Antiviral | No |
Prediction | 0.854349 |