Chemoinformaics analysis of Isodidymocarpin
Molecular Weight | 330.336 | nRot | 6 |
Heavy Atom Molecular Weight | 312.192 | nRig | 14 |
Exact Molecular Weight | 330.11 | nRing | 2 |
Solubility: LogS | -3.776 | nHRing | 0 |
Solubility: LogP | 2.965 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 6 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 46.8743 |
nHD | 2 | BPOL | 24.1337 |
QED | 0.625 |
Synth | 2.383 |
Natural Product Likeliness | 0.956 |
NR-PPAR-gamma | 0.859 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0 |
HIA | 0.016 |
CACO-2 | -4.901 |
MDCK | 0.0000186 |
BBB | 0.031 |
PPB | 0.99378 |
VDSS | 0.347 |
FU | 0.0469165 |
CYP1A2-inh | 0.911 |
CYP1A2-sub | 0.945 |
CYP2c19-inh | 0.446 |
CYP2c19-sub | 0.789 |
CYP2c9-inh | 0.763 |
CYP2c9-sub | 0.825 |
CYP2d6-inh | 0.339 |
CYP2d6-sub | 0.591 |
CYP3a4-inh | 0.623 |
CYP3a4-sub | 0.406 |
CL | 4.362 |
T12 | 0.79 |
hERG | 0.201 |
Ames | 0.143 |
ROA | 0.793 |
SkinSen | 0.945 |
Carcinogencity | 0.346 |
EI | 0.899 |
Respiratory | 0.904 |
NR-Aromatase | 0.861 |
Antiviral | Yes |
Prediction | 0.863098 |