Chemoinformaics analysis of INDICUMENONE
Molecular Weight | 252.354 | nRot | 4 |
Heavy Atom Molecular Weight | 228.162 | nRig | 8 |
Exact Molecular Weight | 252.173 | nRing | 1 |
Solubility: LogS | -1.677 | nHRing | 0 |
Solubility: LogP | 2.064 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 42 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 43.459 |
nHD | 2 | BPOL | 24.945 |
QED | 0.755 |
Synth | 4.165 |
Natural Product Likeliness | 2.708 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.001 |
HIA | 0.009 |
CACO-2 | -4.269 |
MDCK | 0.000022 |
BBB | 0.971 |
PPB | 0.673812 |
VDSS | 0.633 |
FU | 0.342271 |
CYP1A2-inh | 0.026 |
CYP1A2-sub | 0.194 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.777 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.689 |
CYP2d6-inh | 0.023 |
CYP2d6-sub | 0.261 |
CYP3a4-inh | 0.043 |
CYP3a4-sub | 0.255 |
CL | 7.465 |
T12 | 0.771 |
hERG | 0.008 |
Ames | 0.003 |
ROA | 0.004 |
SkinSen | 0.943 |
Carcinogencity | 0.803 |
EI | 0.982 |
Respiratory | 0.016 |
NR-Aromatase | 0.038 |
Antiviral | Yes |
Prediction | 0.877273 |