Chemoinformaics analysis of Aurantio-obtusin
Molecular Weight | 330.292 | nRot | 2 |
Heavy Atom Molecular Weight | 316.18 | nRig | 18 |
Exact Molecular Weight | 330.074 | nRing | 3 |
Solubility: LogS | -3.973 | nHRing | 0 |
Solubility: LogP | 3.078 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 7 | No. of Arom Bond | 12 |
nHA | 7 | APOL | 43.3391 |
nHD | 3 | BPOL | 19.2529 |
QED | 0.657 |
Synth | 2.695 |
Natural Product Likeliness | 1.629 |
NR-PPAR-gamma | 0.811 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.891 |
Pgp-sub | 0.002 |
HIA | 0.194 |
CACO-2 | -5.238 |
MDCK | 0.0000105 |
BBB | 0.007 |
PPB | 0.978417 |
VDSS | 0.409 |
FU | 0.0505403 |
CYP1A2-inh | 0.712 |
CYP1A2-sub | 0.957 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.084 |
CYP2c9-inh | 0.538 |
CYP2c9-sub | 0.239 |
CYP2d6-inh | 0.026 |
CYP2d6-sub | 0.169 |
CYP3a4-inh | 0.357 |
CYP3a4-sub | 0.212 |
CL | 7.987 |
T12 | 0.412 |
hERG | 0.049 |
Ames | 0.713 |
ROA | 0.129 |
SkinSen | 0.546 |
Carcinogencity | 0.095 |
EI | 0.927 |
Respiratory | 0.129 |
NR-Aromatase | 0.69 |
Antiviral | Yes |
Prediction | 0.830884 |