Chemoinformaics analysis of OTIVARIN
Molecular Weight | 640.943 | nRot | 25 |
Heavy Atom Molecular Weight | 572.399 | nRig | 16 |
Exact Molecular Weight | 640.491 | nRing | 3 |
Solubility: LogS | -3.752 | nHRing | 3 |
Solubility: LogP | 6.825 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 113 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 45 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 68 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 37 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 113.548 |
nHD | 4 | BPOL | 74.2941 |
QED | 0.063 |
Synth | 4.977 |
Natural Product Likeliness | 1.56 |
NR-PPAR-gamma | 0.788 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.024 |
Pgp-sub | 0.012 |
HIA | 0.177 |
CACO-2 | -5.14 |
MDCK | 0.00000433 |
BBB | 0.007 |
PPB | 0.96416 |
VDSS | 1.006 |
FU | 0.0233522 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.416 |
CYP2c19-inh | 0.031 |
CYP2c19-sub | 0.063 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.933 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.095 |
CYP3a4-inh | 0.132 |
CYP3a4-sub | 0.032 |
CL | 8.2 |
T12 | 0.03 |
hERG | 0.226 |
Ames | 0.076 |
ROA | 0.289 |
SkinSen | 0.946 |
Carcinogencity | 0.025 |
EI | 0.009 |
Respiratory | 0.648 |
NR-Aromatase | 0.69 |
Antiviral | Yes |
Prediction | 0.68921 |