Chemoinformaics analysis of LEUCOPHLEOL
Molecular Weight | 322.489 | nRot | 2 |
Heavy Atom Molecular Weight | 288.217 | nRig | 16 |
Exact Molecular Weight | 322.251 | nRing | 3 |
Solubility: LogS | -3.976 | nHRing | 0 |
Solubility: LogP | 3.095 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 57 | No. of Aliphatic Hetero Cycles | 0 |
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 | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 58.477 |
nHD | 3 | BPOL | 34.109 |
QED | 0.684 |
Synth | 4.863 |
Natural Product Likeliness | 3.526 |
NR-PPAR-gamma | 0.154 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.103 |
Pgp-sub | 0.014 |
HIA | 0.01 |
CACO-2 | -4.691 |
MDCK | 0.0000185 |
BBB | 0.881 |
PPB | 0.824063 |
VDSS | 1.239 |
FU | 0.191753 |
CYP1A2-inh | 0.022 |
CYP1A2-sub | 0.131 |
CYP2c19-inh | 0.013 |
CYP2c19-sub | 0.807 |
CYP2c9-inh | 0.103 |
CYP2c9-sub | 0.661 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.537 |
CYP3a4-inh | 0.068 |
CYP3a4-sub | 0.176 |
CL | 10.756 |
T12 | 0.117 |
hERG | 0.005 |
Ames | 0.025 |
ROA | 0.078 |
SkinSen | 0.028 |
Carcinogencity | 0.025 |
EI | 0.013 |
Respiratory | 0.919 |
NR-Aromatase | 0.341 |
Antiviral | Yes |
Prediction | 0.55605 |