Chemoinformaics analysis of Duvatriendiol
Molecular Weight | 306.49 | nRot | 1 |
Heavy Atom Molecular Weight | 272.218 | nRig | 14 |
Exact Molecular Weight | 306.256 | nRing | 1 |
Solubility: LogS | -3.367 | nHRing | 0 |
Solubility: LogP | 5.27 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 57.675 |
nHD | 2 | BPOL | 34.109 |
QED | 0.684 |
Synth | 4.605 |
Natural Product Likeliness | 3.328 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.012 |
HIA | 0.01 |
CACO-2 | -4.336 |
MDCK | 0.0000194 |
BBB | 0.377 |
PPB | 0.974349 |
VDSS | 1.432 |
FU | 0.0307615 |
CYP1A2-inh | 0.053 |
CYP1A2-sub | 0.338 |
CYP2c19-inh | 0.321 |
CYP2c19-sub | 0.878 |
CYP2c9-inh | 0.504 |
CYP2c9-sub | 0.827 |
CYP2d6-inh | 0.035 |
CYP2d6-sub | 0.056 |
CYP3a4-inh | 0.876 |
CYP3a4-sub | 0.542 |
CL | 7.845 |
T12 | 0.143 |
hERG | 0.012 |
Ames | 0.009 |
ROA | 0.014 |
SkinSen | 0.032 |
Carcinogencity | 0.528 |
EI | 0.085 |
Respiratory | 0.005 |
NR-Aromatase | 0.021 |
Antiviral | Yes |
Prediction | 0.530084 |