Chemoinformaics analysis of Ceroptene
Molecular Weight | 298.338 | nRot | 3 |
Heavy Atom Molecular Weight | 280.194 | nRig | 16 |
Exact Molecular Weight | 298.121 | nRing | 2 |
Solubility: LogS | -4.326 | nHRing | 0 |
Solubility: LogP | 2.958 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 40 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 18 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 45.2703 |
nHD | 1 | BPOL | 21.5297 |
QED | 0.633 |
Synth | 3.258 |
Natural Product Likeliness | 1.141 |
NR-PPAR-gamma | 0.967 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.201 |
Pgp-sub | 0.113 |
HIA | 0.006 |
CACO-2 | -4.742 |
MDCK | 0.0000276 |
BBB | 0.176 |
PPB | 0.893696 |
VDSS | 0.432 |
FU | 0.0612226 |
CYP1A2-inh | 0.386 |
CYP1A2-sub | 0.645 |
CYP2c19-inh | 0.171 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.144 |
CYP2c9-sub | 0.498 |
CYP2d6-inh | 0.056 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.646 |
CYP3a4-sub | 0.588 |
CL | 4.379 |
T12 | 0.443 |
hERG | 0.068 |
Ames | 0.031 |
ROA | 0.223 |
SkinSen | 0.64 |
Carcinogencity | 0.779 |
EI | 0.354 |
Respiratory | 0.956 |
NR-Aromatase | 0.184 |
Antiviral | Yes |
Prediction | 0.668019 |