Chemoinformaics analysis of Isorhapontin
Molecular Weight | 420.414 | nRot | 6 |
Heavy Atom Molecular Weight | 396.222 | nRig | 19 |
Exact Molecular Weight | 420.142 | nRing | 3 |
Solubility: LogS | -2.119 | nHRing | 1 |
Solubility: LogP | 1.254 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 9 | No. of Arom Bond | 12 |
nHA | 9 | APOL | 58.291 |
nHD | 6 | BPOL | 29.285 |
QED | 0.366 |
Synth | 3.744 |
Natural Product Likeliness | 1.765 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.004 |
Pgp-sub | 0.795 |
HIA | 0.704 |
CACO-2 | -6.233 |
MDCK | 0.00000775 |
BBB | 0.135 |
PPB | 0.982838 |
VDSS | 0.518 |
FU | 0.0251184 |
CYP1A2-inh | 0.297 |
CYP1A2-sub | 0.102 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.113 |
CYP2c9-inh | 0.01 |
CYP2c9-sub | 0.55 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.76 |
CYP3a4-inh | 0.088 |
CYP3a4-sub | 0.051 |
CL | 10.259 |
T12 | 0.874 |
hERG | 0.287 |
Ames | 0.245 |
ROA | 0.041 |
SkinSen | 0.947 |
Carcinogencity | 0.16 |
EI | 0.073 |
Respiratory | 0.178 |
NR-Aromatase | 0.172 |
Antiviral | Yes |
Prediction | 0.611101 |