Chemoinformaics analysis of SEYCHELLENE
Molecular Weight | 204.357 | nRot | 0 |
Heavy Atom Molecular Weight | 180.165 | nRig | 14 |
Exact Molecular Weight | 204.188 | nRing | 4 |
Solubility: LogS | -5.801 | nHRing | 0 |
Solubility: LogP | 4.535 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 39 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 41.053 |
nHD | 0 | BPOL | 24.077 |
QED | 0.513 |
Synth | 5.369 |
Natural Product Likeliness | 3.152 |
NR-PPAR-gamma | 0.014 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.627 |
MDCK | 0.0000155 |
BBB | 0.872 |
PPB | 0.92892 |
VDSS | 2.129 |
FU | 0.0646768 |
CYP1A2-inh | 0.24 |
CYP1A2-sub | 0.785 |
CYP2c19-inh | 0.309 |
CYP2c19-sub | 0.955 |
CYP2c9-inh | 0.278 |
CYP2c9-sub | 0.508 |
CYP2d6-inh | 0.022 |
CYP2d6-sub | 0.859 |
CYP3a4-inh | 0.585 |
CYP3a4-sub | 0.673 |
CL | 15.016 |
T12 | 0.043 |
hERG | 0.039 |
Ames | 0.031 |
ROA | 0.051 |
SkinSen | 0.121 |
Carcinogencity | 0.124 |
EI | 0.222 |
Respiratory | 0.951 |
NR-Aromatase | 0.145 |
Antiviral | Yes |
Prediction | 0.931264 |