Chemoinformaics analysis of Carumbelloside I
Molecular Weight | 656.766 | nRot | 7 |
Heavy Atom Molecular Weight | 604.35 | nRig | 18 |
Exact Molecular Weight | 656.341 | nRing | 6 |
Solubility: LogS | -3.454 | nHRing | 2 |
Solubility: LogP | 2.965 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 98 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 46 | No. of Aromatic Carbocycles | 0 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 33 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 13 | No. of Arom Bond | 0 |
nHA | 13 | APOL | 100.209 |
nHD | 8 | BPOL | 59.9788 |
QED | 0.547 |
Synth | 2.544 |
Natural Product Likeliness | 1.145 |
NR-PPAR-gamma | 0.745 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.007 |
Pgp-sub | 0.001 |
HIA | 0.011 |
CACO-2 | -5.096 |
MDCK | 0.0000225 |
BBB | 0.182 |
PPB | 0.984682 |
VDSS | 0.498 |
FU | 0.0158103 |
CYP1A2-inh | 0.969 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0.236 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.596 |
CYP2c9-sub | 0.568 |
CYP2d6-inh | 0.574 |
CYP2d6-sub | 0.311 |
CYP3a4-inh | 0.398 |
CYP3a4-sub | 0.127 |
CL | 12.402 |
T12 | 0.905 |
hERG | 0.012 |
Ames | 0.384 |
ROA | 0.559 |
SkinSen | 0.918 |
Carcinogencity | 0.476 |
EI | 0.957 |
Respiratory | 0.596 |
NR-Aromatase | 0.017 |
Antiviral | Yes |
Prediction | 0.753882 |