Chemoinformaics analysis of HEDYCHILACTONE A
Molecular Weight | 318.457 | nRot | 2 |
Heavy Atom Molecular Weight | 288.217 | nRig | 19 |
Exact Molecular Weight | 318.219 | nRing | 3 |
Solubility: LogS | -4.549 | nHRing | 1 |
Solubility: LogP | 3.55 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 20 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 55.8098 |
nHD | 1 | BPOL | 32.7002 |
QED | 0.621 |
Synth | 4.81 |
Natural Product Likeliness | 3.129 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0.005 |
HIA | 0.007 |
CACO-2 | -4.672 |
MDCK | 0.0000309 |
BBB | 0.96 |
PPB | 0.531685 |
VDSS | 1.368 |
FU | 0.559597 |
CYP1A2-inh | 0.062 |
CYP1A2-sub | 0.416 |
CYP2c19-inh | 0.175 |
CYP2c19-sub | 0.725 |
CYP2c9-inh | 0.252 |
CYP2c9-sub | 0.316 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.727 |
CYP3a4-inh | 0.559 |
CYP3a4-sub | 0.233 |
CL | 10.832 |
T12 | 0.034 |
hERG | 0.004 |
Ames | 0.013 |
ROA | 0.114 |
SkinSen | 0.032 |
Carcinogencity | 0.047 |
EI | 0.285 |
Respiratory | 0.94 |
NR-Aromatase | 0.089 |
Antiviral | Yes |
Prediction | 0.570297 |