Chemoinformaics analysis of Petunidin
Molecular Weight | 352.726 | nRot | 2 |
Heavy Atom Molecular Weight | 339.622 | nRig | 17 |
Exact Molecular Weight | 352.035 | nRing | 3 |
Solubility: LogS | -3.532 | nHRing | 1 |
Solubility: LogP | 2.815 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 43.1823 |
nHD | 5 | BPOL | 16.5137 |
QED | 0.364 |
Synth | 3.074 |
Natural Product Likeliness | 1.762 |
NR-PPAR-gamma | 0.96 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.008 |
Pgp-sub | 0.137 |
HIA | 0.03 |
CACO-2 | -5.49 |
MDCK | 0.00000708 |
BBB | 0.008 |
PPB | 0.932132 |
VDSS | 0.662 |
FU | 0.104356 |
CYP1A2-inh | 0.732 |
CYP1A2-sub | 0.706 |
CYP2c19-inh | 0.025 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.113 |
CYP2c9-sub | 0.52 |
CYP2d6-inh | 0.068 |
CYP2d6-sub | 0.257 |
CYP3a4-inh | 0.091 |
CYP3a4-sub | 0.076 |
CL | 12.517 |
T12 | 0.933 |
hERG | 0.181 |
Ames | 0.348 |
ROA | 0.056 |
SkinSen | 0.943 |
Carcinogencity | 0.036 |
EI | 0.932 |
Respiratory | 0.225 |
NR-Aromatase | 0.91 |
Antiviral | Yes |
Prediction | 0.690786 |