Chemoinformaics analysis of Isovaltratum
Molecular Weight | 1327.47 | nRot | 26 |
Heavy Atom Molecular Weight | 1232.72 | nRig | 17 |
Exact Molecular Weight | 1326.6 | nRing | 9 |
Solubility: LogS | -3.598 | nHRing | 6 |
Solubility: LogP | 2.622 | No. of Aliphatic Rings | 9 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 188 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 94 | No. of Aromatic Carbocycles | 0 |
nHetero | 26 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 94 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 68 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 26 | No. of Arom Bond | 0 |
nHA | 26 | APOL | 197.091 |
nHD | 0 | BPOL | 130.757 |
QED | 0.276 |
Synth | 5.239 |
Natural Product Likeliness | 2.504 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.999 |
Pgp-sub | 0 |
HIA | 0.033 |
CACO-2 | -4.559 |
MDCK | 0.0000739 |
BBB | 0.906 |
PPB | 0.394888 |
VDSS | 0.854 |
FU | 0.539893 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.039 |
CYP2c19-inh | 0.1 |
CYP2c19-sub | 0.076 |
CYP2c9-inh | 0.18 |
CYP2c9-sub | 0.024 |
CYP2d6-inh | 0.577 |
CYP2d6-sub | 0.05 |
CYP3a4-inh | 0.502 |
CYP3a4-sub | 0.308 |
CL | 4.977 |
T12 | 0.501 |
hERG | 0.05 |
Ames | 0.986 |
ROA | 0.453 |
SkinSen | 0.28 |
Carcinogencity | 0.938 |
EI | 0.01 |
Respiratory | 0.33 |
NR-Aromatase | 0.004 |
Antiviral | Yes |
Prediction | 0.630072 |