Chemoinformaics analysis of 1-Epi-Ludovicin-C
Molecular Weight | 262.305 | nRot | 0 |
Heavy Atom Molecular Weight | 244.161 | nRig | 18 |
Exact Molecular Weight | 262.121 | nRing | 3 |
Solubility: LogS | -2.44 | nHRing | 1 |
Solubility: LogP | 0.952 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 19 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 40.2603 |
nHD | 1 | BPOL | 21.5297 |
QED | 0.533 |
Synth | 4.88 |
Natural Product Likeliness | 2.497 |
NR-PPAR-gamma | 0.967 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.015 |
HIA | 0.013 |
CACO-2 | -4.731 |
MDCK | 0.0000287 |
BBB | 0.897 |
PPB | 0.712702 |
VDSS | 0.538 |
FU | 0.32067 |
CYP1A2-inh | 0.03 |
CYP1A2-sub | 0.303 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.756 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.094 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.093 |
CYP3a4-inh | 0.059 |
CYP3a4-sub | 0.287 |
CL | 8.405 |
T12 | 0.593 |
hERG | 0 |
Ames | 0.015 |
ROA | 0.883 |
SkinSen | 0.124 |
Carcinogencity | 0.572 |
EI | 0.131 |
Respiratory | 0.981 |
NR-Aromatase | 0.767 |
Antiviral | Yes |
Prediction | 0.649472 |