Chemoinformaics analysis of LEPTORUMOL
Molecular Weight | 206.197 | nRot | 0 |
Heavy Atom Molecular Weight | 196.117 | nRig | 12 |
Exact Molecular Weight | 206.058 | nRing | 2 |
Solubility: LogS | -2.109 | nHRing | 1 |
Solubility: LogP | 1.594 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 28.2459 |
nHD | 2 | BPOL | 12.6361 |
QED | 0.689 |
Synth | 2.719 |
Natural Product Likeliness | 1.663 |
NR-PPAR-gamma | 0.917 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.028 |
HIA | 0.011 |
CACO-2 | -4.904 |
MDCK | 0.0000109 |
BBB | 0.033 |
PPB | 0.941818 |
VDSS | 0.592 |
FU | 0.0754791 |
CYP1A2-inh | 0.922 |
CYP1A2-sub | 0.907 |
CYP2c19-inh | 0.129 |
CYP2c19-sub | 0.148 |
CYP2c9-inh | 0.374 |
CYP2c9-sub | 0.694 |
CYP2d6-inh | 0.495 |
CYP2d6-sub | 0.248 |
CYP3a4-inh | 0.164 |
CYP3a4-sub | 0.183 |
CL | 8.034 |
T12 | 0.84 |
hERG | 0.021 |
Ames | 0.191 |
ROA | 0.505 |
SkinSen | 0.908 |
Carcinogencity | 0.711 |
EI | 0.894 |
Respiratory | 0.252 |
NR-Aromatase | 0.614 |
Antiviral | No |
Prediction | 0.691333 |