Chemoinformaics analysis of Longikaurin E
Molecular Weight | 390.476 | nRot | 1 |
Heavy Atom Molecular Weight | 360.236 | nRig | 25 |
Exact Molecular Weight | 390.204 | nRing | 6 |
Solubility: LogS | -3.379 | nHRing | 2 |
Solubility: LogP | 2.12 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 28 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 22 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 61.5558 |
nHD | 2 | BPOL | 35.3042 |
QED | 0.525 |
Synth | 6.771 |
Natural Product Likeliness | 3.922 |
NR-PPAR-gamma | 0.638 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.536 |
Pgp-sub | 0 |
HIA | 0.076 |
CACO-2 | -5.089 |
MDCK | 0.0000343 |
BBB | 0.946 |
PPB | 0.755733 |
VDSS | 1.264 |
FU | 0.342662 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.16 |
CYP2c19-inh | 0.019 |
CYP2c19-sub | 0.845 |
CYP2c9-inh | 0.05 |
CYP2c9-sub | 0.101 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.201 |
CYP3a4-inh | 0.126 |
CYP3a4-sub | 0.361 |
CL | 4.764 |
T12 | 0.071 |
hERG | 0.004 |
Ames | 0.174 |
ROA | 0.903 |
SkinSen | 0.026 |
Carcinogencity | 0.665 |
EI | 0.009 |
Respiratory | 0.864 |
NR-Aromatase | 0.93 |
Antiviral | Yes |
Prediction | 0.682314 |