Chemoinformaics analysis of epi-Longipinanol
Molecular Weight | 236.355 | nRot | 1 |
Heavy Atom Molecular Weight | 212.163 | nRig | 13 |
Exact Molecular Weight | 236.178 | nRing | 2 |
Solubility: LogS | -3.102 | nHRing | 1 |
Solubility: LogP | 3.485 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 15 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 42.657 |
nHD | 0 | BPOL | 26.681 |
QED | 0.65 |
Synth | 3.941 |
Natural Product Likeliness | 2.854 |
NR-PPAR-gamma | 0.036 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.567 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.551 |
MDCK | 0.0000174 |
BBB | 0.878 |
PPB | 0.918485 |
VDSS | 1.314 |
FU | 0.0851697 |
CYP1A2-inh | 0.056 |
CYP1A2-sub | 0.492 |
CYP2c19-inh | 0.228 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0.1 |
CYP2c9-sub | 0.816 |
CYP2d6-inh | 0.007 |
CYP2d6-sub | 0.725 |
CYP3a4-inh | 0.049 |
CYP3a4-sub | 0.289 |
CL | 11.731 |
T12 | 0.811 |
hERG | 0.01 |
Ames | 0.033 |
ROA | 0.051 |
SkinSen | 0.203 |
Carcinogencity | 0.957 |
EI | 0.245 |
Respiratory | 0.714 |
NR-Aromatase | 0.023 |
Antiviral | Yes |
Prediction | 0.907857 |