Chemoinformaics analysis of Rocagloic acid
Molecular Weight | 478.497 | nRot | 6 |
Heavy Atom Molecular Weight | 452.289 | nRig | 27 |
Exact Molecular Weight | 478.163 | nRing | 5 |
Solubility: LogS | -4.078 | nHRing | 1 |
Solubility: LogP | 3.349 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 3 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 27 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 18 |
No. of Oxygen atom | 8 | No. of Arom Bond | 18 |
nHA | 7 | APOL | 68.8426 |
nHD | 3 | BPOL | 33.8954 |
QED | 0.495 |
Synth | 3.897 |
Natural Product Likeliness | 1.449 |
NR-PPAR-gamma | 0.446 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.104 |
HIA | 0.033 |
CACO-2 | -5.817 |
MDCK | 0.0000182 |
BBB | 0.129 |
PPB | 0.896792 |
VDSS | 0.517 |
FU | 0.0714741 |
CYP1A2-inh | 0.024 |
CYP1A2-sub | 0.584 |
CYP2c19-inh | 0.12 |
CYP2c19-sub | 0.88 |
CYP2c9-inh | 0.426 |
CYP2c9-sub | 0.797 |
CYP2d6-inh | 0.018 |
CYP2d6-sub | 0.817 |
CYP3a4-inh | 0.213 |
CYP3a4-sub | 0.661 |
CL | 8.517 |
T12 | 0.392 |
hERG | 0.136 |
Ames | 0.13 |
ROA | 0.415 |
SkinSen | 0.038 |
Carcinogencity | 0.192 |
EI | 0.013 |
Respiratory | 0.774 |
NR-Aromatase | 0.941 |
Antiviral | Yes |
Prediction | 0.940655 |