Chemoinformaics analysis of Lignan P
Molecular Weight | 562.524 | nRot | 6 |
Heavy Atom Molecular Weight | 532.284 | nRig | 32 |
Exact Molecular Weight | 562.169 | nRing | 6 |
Solubility: LogS | -2.873 | nHRing | 3 |
Solubility: LogP | 0.745 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 70 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 40 | No. of Aromatic Carbocycles | 2 |
nHetero | 13 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 27 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 13 | No. of Arom Bond | 12 |
nHA | 13 | APOL | 75.5198 |
nHD | 5 | BPOL | 43.1162 |
QED | 0.295 |
Synth | 4.602 |
Natural Product Likeliness | 1.98 |
NR-PPAR-gamma | 0.542 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.018 |
Pgp-sub | 0.988 |
HIA | 0.012 |
CACO-2 | -6.232 |
MDCK | 0.000042 |
BBB | 0.066 |
PPB | 0.900593 |
VDSS | 0.602 |
FU | 0.0773505 |
CYP1A2-inh | 0.019 |
CYP1A2-sub | 0.933 |
CYP2c19-inh | 0.017 |
CYP2c19-sub | 0.832 |
CYP2c9-inh | 0.017 |
CYP2c9-sub | 0.198 |
CYP2d6-inh | 0.021 |
CYP2d6-sub | 0.162 |
CYP3a4-inh | 0.639 |
CYP3a4-sub | 0.752 |
CL | 5.015 |
T12 | 0.401 |
hERG | 0.233 |
Ames | 0.334 |
ROA | 0.046 |
SkinSen | 0.072 |
Carcinogencity | 0.112 |
EI | 0.02 |
Respiratory | 0.184 |
NR-Aromatase | 0.581 |
Antiviral | Yes |
Prediction | 0.928068 |