Chemoinformaics analysis of ISOTUBULOSINE
Molecular Weight | 475.633 | nRot | 5 |
Heavy Atom Molecular Weight | 438.337 | nRig | 31 |
Exact Molecular Weight | 475.283 | nRing | 6 |
Solubility: LogS | -2.473 | nHRing | 4 |
Solubility: LogP | 3.926 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 37 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 29 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 3 | No. of Arom Atom | 15 |
No. of Oxygen atom | 3 | No. of Arom Bond | 16 |
nHA | 5 | APOL | 78.8073 |
nHD | 3 | BPOL | 43.4407 |
QED | 0.478 |
Synth | 4.061 |
Natural Product Likeliness | 1.203 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.588 |
Pgp-sub | 0.698 |
HIA | 0.006 |
CACO-2 | -5.568 |
MDCK | 0.00000647 |
BBB | 0.73 |
PPB | 0.872349 |
VDSS | 2.312 |
FU | 0.0855127 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.084 |
CYP2c19-sub | 0.912 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.253 |
CYP2d6-inh | 0.759 |
CYP2d6-sub | 0.949 |
CYP3a4-inh | 0.125 |
CYP3a4-sub | 0.921 |
CL | 6.072 |
T12 | 0.464 |
hERG | 0.969 |
Ames | 0.111 |
ROA | 0.771 |
SkinSen | 0.473 |
Carcinogencity | 0.033 |
EI | 0.007 |
Respiratory | 0.919 |
NR-Aromatase | 0.286 |
Antiviral | Yes |
Prediction | 0.899117 |