Chemoinformaics analysis of Kadsulactone A
Molecular Weight | 482.661 | nRot | 2 |
Heavy Atom Molecular Weight | 440.325 | nRig | 31 |
Exact Molecular Weight | 482.303 | nRing | 6 |
Solubility: LogS | -4.803 | nHRing | 2 |
Solubility: LogP | 5.858 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 77 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 35 | No. of Aromatic Carbocycles | 0 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 42 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 5 | No. of Arom Bond | 0 |
nHA | 5 | APOL | 82.1153 |
nHD | 1 | BPOL | 47.3427 |
QED | 0.536 |
Synth | 6.116 |
Natural Product Likeliness | 3.82 |
NR-PPAR-gamma | 0.371 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.996 |
Pgp-sub | 0.033 |
HIA | 0.004 |
CACO-2 | -5.068 |
MDCK | 0.0000238 |
BBB | 0.078 |
PPB | 0.93115 |
VDSS | 1.701 |
FU | 0.0626334 |
CYP1A2-inh | 0.017 |
CYP1A2-sub | 0.257 |
CYP2c19-inh | 0.607 |
CYP2c19-sub | 0.768 |
CYP2c9-inh | 0.629 |
CYP2c9-sub | 0.055 |
CYP2d6-inh | 0.778 |
CYP2d6-sub | 0.032 |
CYP3a4-inh | 0.946 |
CYP3a4-sub | 0.752 |
CL | 9.181 |
T12 | 0.12 |
hERG | 0.257 |
Ames | 0.008 |
ROA | 0.884 |
SkinSen | 0.961 |
Carcinogencity | 0.78 |
EI | 0.035 |
Respiratory | 0.984 |
NR-Aromatase | 0.693 |
Antiviral | Yes |
Prediction | 0.783179 |