Chemoinformaics analysis of 12a-Hydroxydalpanol
Molecular Weight | 428.437 | nRot | 3 |
Heavy Atom Molecular Weight | 404.245 | nRig | 26 |
Exact Molecular Weight | 428.147 | nRing | 5 |
Solubility: LogS | -4.019 | nHRing | 3 |
Solubility: LogP | 2.945 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 55 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 23 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 8 | No. of Arom Bond | 12 |
nHA | 8 | APOL | 60.829 |
nHD | 2 | BPOL | 33.625 |
QED | 0.765 |
Synth | 4.079 |
Natural Product Likeliness | 2.398 |
NR-PPAR-gamma | 0.029 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.642 |
Pgp-sub | 0.003 |
HIA | 0.006 |
CACO-2 | -5.046 |
MDCK | 0.0000197 |
BBB | 0.556 |
PPB | 0.834709 |
VDSS | 0.881 |
FU | 0.117553 |
CYP1A2-inh | 0.071 |
CYP1A2-sub | 0.8 |
CYP2c19-inh | 0.413 |
CYP2c19-sub | 0.841 |
CYP2c9-inh | 0.524 |
CYP2c9-sub | 0.727 |
CYP2d6-inh | 0.064 |
CYP2d6-sub | 0.722 |
CYP3a4-inh | 0.515 |
CYP3a4-sub | 0.8 |
CL | 4.743 |
T12 | 0.342 |
hERG | 0.059 |
Ames | 0.198 |
ROA | 0.425 |
SkinSen | 0.507 |
Carcinogencity | 0.587 |
EI | 0.014 |
Respiratory | 0.033 |
NR-Aromatase | 0.693 |
Antiviral | Yes |
Prediction | 0.823216 |