Chemoinformaics analysis of Dihydroscandenolide
Molecular Weight | 336.34 | nRot | 1 |
Heavy Atom Molecular Weight | 316.18 | nRig | 21 |
Exact Molecular Weight | 336.121 | nRing | 4 |
Solubility: LogS | -2.252 | nHRing | 3 |
Solubility: LogP | 1.359 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 47.3399 |
nHD | 0 | BPOL | 29.6121 |
QED | 0.62 |
Synth | 5.988 |
Natural Product Likeliness | 2.633 |
NR-PPAR-gamma | 0.923 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.056 |
Pgp-sub | 0.003 |
HIA | 0.013 |
CACO-2 | -5.112 |
MDCK | 0.0000531 |
BBB | 0.839 |
PPB | 0.719931 |
VDSS | 0.892 |
FU | 0.390516 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.142 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.846 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.199 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.208 |
CYP3a4-inh | 0.095 |
CYP3a4-sub | 0.558 |
CL | 11.869 |
T12 | 0.317 |
hERG | 0.004 |
Ames | 0.058 |
ROA | 0.919 |
SkinSen | 0.104 |
Carcinogencity | 0.447 |
EI | 0.017 |
Respiratory | 0.236 |
NR-Aromatase | 0.296 |
Antiviral | Yes |
Prediction | 0.765302 |