Chemoinformaics analysis of Clausine-B
Molecular Weight | 271.272 | nRot | 3 |
Heavy Atom Molecular Weight | 258.168 | nRig | 16 |
Exact Molecular Weight | 271.084 | nRing | 3 |
Solubility: LogS | -4.733 | nHRing | 1 |
Solubility: LogP | 3.336 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 4 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 38.0263 |
nHD | 2 | BPOL | 17.9517 |
QED | 0.718 |
Synth | 2.495 |
Natural Product Likeliness | 0.88 |
NR-PPAR-gamma | 0.79 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.006 |
HIA | 0.023 |
CACO-2 | -5.081 |
MDCK | 0.0000061 |
BBB | 0.095 |
PPB | 0.925144 |
VDSS | 0.794 |
FU | 0.0754825 |
CYP1A2-inh | 0.988 |
CYP1A2-sub | 0.966 |
CYP2c19-inh | 0.45 |
CYP2c19-sub | 0.241 |
CYP2c9-inh | 0.424 |
CYP2c9-sub | 0.919 |
CYP2d6-inh | 0.674 |
CYP2d6-sub | 0.89 |
CYP3a4-inh | 0.602 |
CYP3a4-sub | 0.194 |
CL | 6.146 |
T12 | 0.494 |
hERG | 0.018 |
Ames | 0.726 |
ROA | 0.176 |
SkinSen | 0.556 |
Carcinogencity | 0.041 |
EI | 0.964 |
Respiratory | 0.968 |
NR-Aromatase | 0.508 |
Antiviral | Yes |
Prediction | 0.701879 |