Chemoinformaics analysis of Dyvariabilin-C
Molecular Weight | 472.71 | nRot | 4 |
Heavy Atom Molecular Weight | 424.326 | nRig | 26 |
Exact Molecular Weight | 472.355 | nRing | 6 |
Solubility: LogS | -4.924 | nHRing | 2 |
Solubility: LogP | 4.798 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 85.3141 |
nHD | 1 | BPOL | 52.4939 |
QED | 0.515 |
Synth | 5.742 |
Natural Product Likeliness | 3.409 |
NR-PPAR-gamma | 0.374 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.935 |
Pgp-sub | 0 |
HIA | 0.021 |
CACO-2 | -5.059 |
MDCK | 0.0000157 |
BBB | 0.961 |
PPB | 0.957362 |
VDSS | 1.389 |
FU | 0.0425606 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.552 |
CYP2c19-inh | 0.032 |
CYP2c19-sub | 0.967 |
CYP2c9-inh | 0.113 |
CYP2c9-sub | 0.151 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.832 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.596 |
CL | 20.355 |
T12 | 0.053 |
hERG | 0.112 |
Ames | 0.036 |
ROA | 0.366 |
SkinSen | 0.048 |
Carcinogencity | 0.079 |
EI | 0.04 |
Respiratory | 0.974 |
NR-Aromatase | 0.665 |
Antiviral | Yes |
Prediction | 0.572087 |