Chemoinformaics analysis of Clauslactone B
Molecular Weight | 376.361 | nRot | 3 |
Heavy Atom Molecular Weight | 356.201 | nRig | 23 |
Exact Molecular Weight | 376.116 | nRing | 4 |
Solubility: LogS | -3.427 | nHRing | 3 |
Solubility: LogP | 1.386 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 47 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 8 | No. of Arom Bond | 11 |
nHA | 8 | APOL | 51.4819 |
nHD | 2 | BPOL | 28.7441 |
QED | 0.605 |
Synth | 4.523 |
Natural Product Likeliness | 2.315 |
NR-PPAR-gamma | 0.962 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.892 |
Pgp-sub | 0.002 |
HIA | 0.01 |
CACO-2 | -4.954 |
MDCK | 0.0000348 |
BBB | 0.218 |
PPB | 0.830648 |
VDSS | 0.856 |
FU | 0.111322 |
CYP1A2-inh | 0.124 |
CYP1A2-sub | 0.57 |
CYP2c19-inh | 0.072 |
CYP2c19-sub | 0.594 |
CYP2c9-inh | 0.081 |
CYP2c9-sub | 0.509 |
CYP2d6-inh | 0.287 |
CYP2d6-sub | 0.478 |
CYP3a4-inh | 0.219 |
CYP3a4-sub | 0.38 |
CL | 8.282 |
T12 | 0.461 |
hERG | 0.02 |
Ames | 0.022 |
ROA | 0.085 |
SkinSen | 0.088 |
Carcinogencity | 0.945 |
EI | 0.01 |
Respiratory | 0.004 |
NR-Aromatase | 0.749 |
Antiviral | Yes |
Prediction | 0.573617 |