Chemoinformaics analysis of Dihydroalantolactone
Molecular Weight | 234.339 | nRot | 0 |
Heavy Atom Molecular Weight | 212.163 | nRig | 16 |
Exact Molecular Weight | 234.162 | nRing | 3 |
Solubility: LogS | -4.045 | nHRing | 1 |
Solubility: LogP | 3.676 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 41.3234 |
nHD | 0 | BPOL | 24.6746 |
QED | 0.475 |
Synth | 4.366 |
Natural Product Likeliness | 2.632 |
NR-PPAR-gamma | 0.024 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.609 |
MDCK | 0.0000204 |
BBB | 0.895 |
PPB | 0.824072 |
VDSS | 1.484 |
FU | 0.21384 |
CYP1A2-inh | 0.08 |
CYP1A2-sub | 0.576 |
CYP2c19-inh | 0.12 |
CYP2c19-sub | 0.899 |
CYP2c9-inh | 0.08 |
CYP2c9-sub | 0.151 |
CYP2d6-inh | 0.025 |
CYP2d6-sub | 0.279 |
CYP3a4-inh | 0.784 |
CYP3a4-sub | 0.658 |
CL | 8.77 |
T12 | 0.051 |
hERG | 0.004 |
Ames | 0.048 |
ROA | 0.52 |
SkinSen | 0.029 |
Carcinogencity | 0.54 |
EI | 0.036 |
Respiratory | 0.963 |
NR-Aromatase | 0.121 |
Antiviral | Yes |
Prediction | 0.883559 |