Chemoinformaics analysis of Rugosin-D
Molecular Weight | 1875.31 | nRot | 14 |
Heavy Atom Molecular Weight | 1816.85 | nRig | 98 |
Exact Molecular Weight | 1874.19 | nRing | 14 |
Solubility: LogS | -1.076 | nHRing | 4 |
Solubility: LogP | 2.88 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 10 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 192 | No. of Aliphatic Hetero Cycles | 4 |
No. of Heavy Atom | 134 | No. of Aromatic Carbocycles | 10 |
nHetero | 52 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 58 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 82 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 60 |
No. of Oxygen atom | 52 | No. of Arom Bond | 60 |
nHA | 52 | APOL | 217.318 |
nHD | 29 | BPOL | 89.434 |
QED | 0.042 |
Synth | 6.793 |
Natural Product Likeliness | 0.621 |
NR-PPAR-gamma | 0.007 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.12 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.958 |
MDCK | 0.00000361 |
BBB | 0 |
PPB | 0.987432 |
VDSS | -0.412 |
FU | 5.12706 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0.002 |
CYP2c19-sub | 0.002 |
CYP2c9-inh | 0.045 |
CYP2c9-sub | 0 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.01 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 12.6 |
T12 | 0.991 |
hERG | 0.001 |
Ames | 0.015 |
ROA | 0 |
SkinSen | 0.984 |
Carcinogencity | 0.001 |
EI | 0.981 |
Respiratory | 0 |
NR-Aromatase | 0.037 |
Antiviral | Yes |
Prediction | 0.699289 |