Chemoinformaics analysis of Scoparic acid C
Molecular Weight | 424.537 | nRot | 7 |
Heavy Atom Molecular Weight | 392.281 | nRig | 22 |
Exact Molecular Weight | 424.225 | nRing | 3 |
Solubility: LogS | -4.259 | nHRing | 0 |
Solubility: LogP | 4.316 | No. of Aliphatic Rings | 2 |
Acid Count | 1 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 5 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 68.7674 |
nHD | 1 | BPOL | 36.4426 |
QED | 0.281 |
Synth | 4.379 |
Natural Product Likeliness | 2.441 |
NR-PPAR-gamma | 0.103 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.023 |
CACO-2 | -5.311 |
MDCK | 0.0000231 |
BBB | 0.008 |
PPB | 0.919879 |
VDSS | 0.218 |
FU | 0.0226973 |
CYP1A2-inh | 0.086 |
CYP1A2-sub | 0.119 |
CYP2c19-inh | 0.03 |
CYP2c19-sub | 0.212 |
CYP2c9-inh | 0.596 |
CYP2c9-sub | 0.854 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.21 |
CYP3a4-inh | 0.183 |
CYP3a4-sub | 0.149 |
CL | 1.091 |
T12 | 0.642 |
hERG | 0.005 |
Ames | 0.096 |
ROA | 0.016 |
SkinSen | 0.924 |
Carcinogencity | 0.097 |
EI | 0.879 |
Respiratory | 0.514 |
NR-Aromatase | 0.083 |
Antiviral | Yes |
Prediction | 0.733134 |