Chemoinformaics analysis of PORTULIC LACTONE
Molecular Weight | 352.471 | nRot | 6 |
Heavy Atom Molecular Weight | 320.215 | nRig | 16 |
Exact Molecular Weight | 352.225 | nRing | 3 |
Solubility: LogS | -2.134 | nHRing | 1 |
Solubility: LogP | 1.521 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 25 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | 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 | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 58.7474 |
nHD | 3 | BPOL | 34.7066 |
QED | 0.504 |
Synth | 6.365 |
Natural Product Likeliness | 2.971 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.132 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.733 |
MDCK | 0.0000197 |
BBB | 0.315 |
PPB | 0.671319 |
VDSS | 0.598 |
FU | 0.345823 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.245 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.733 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.091 |
CYP3a4-inh | 0.823 |
CYP3a4-sub | 0.157 |
CL | 4.392 |
T12 | 0.667 |
hERG | 0.01 |
Ames | 0.039 |
ROA | 0.074 |
SkinSen | 0.034 |
Carcinogencity | 0.689 |
EI | 0.061 |
Respiratory | 0.195 |
NR-Aromatase | 0.844 |
Antiviral | Yes |
Prediction | 0.714558 |