Chemoinformaics analysis of Didymocarpin A
Molecular Weight | 316.309 | nRot | 3 |
Heavy Atom Molecular Weight | 300.181 | nRig | 18 |
Exact Molecular Weight | 316.095 | nRing | 3 |
Solubility: LogS | -3.902 | nHRing | 1 |
Solubility: LogP | 2.875 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | 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 | 43.8707 |
nHD | 2 | BPOL | 22.1273 |
QED | 0.847 |
Synth | 3.025 |
Natural Product Likeliness | 1.479 |
NR-PPAR-gamma | 0.754 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.997 |
Pgp-sub | 0 |
HIA | 0.01 |
CACO-2 | -5.02 |
MDCK | 0.0000152 |
BBB | 0.04 |
PPB | 0.972373 |
VDSS | 0.456 |
FU | 0.0546658 |
CYP1A2-inh | 0.358 |
CYP1A2-sub | 0.829 |
CYP2c19-inh | 0.774 |
CYP2c19-sub | 0.819 |
CYP2c9-inh | 0.857 |
CYP2c9-sub | 0.915 |
CYP2d6-inh | 0.262 |
CYP2d6-sub | 0.395 |
CYP3a4-inh | 0.55 |
CYP3a4-sub | 0.425 |
CL | 2.7 |
T12 | 0.472 |
hERG | 0.167 |
Ames | 0.029 |
ROA | 0.837 |
SkinSen | 0.919 |
Carcinogencity | 0.236 |
EI | 0.807 |
Respiratory | 0.246 |
NR-Aromatase | 0.43 |
Antiviral | Yes |
Prediction | 0.848915 |