Chemoinformaics analysis of Cerberalignan K
Molecular Weight | 436.504 | nRot | 5 |
Heavy Atom Molecular Weight | 408.28 | nRig | 20 |
Exact Molecular Weight | 436.189 | nRing | 4 |
Solubility: LogS | -6.976 | nHRing | 2 |
Solubility: LogP | 7.408 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 28 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 6 | No. of Arom Bond | 17 |
nHA | 6 | APOL | 66.9022 |
nHD | 2 | BPOL | 34.1658 |
QED | 0.441 |
Synth | 4.771 |
Natural Product Likeliness | 2.651 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.203 |
Pgp-sub | 0.001 |
HIA | 0.005 |
CACO-2 | -4.678 |
MDCK | 0.00000776 |
BBB | 0.697 |
PPB | 0.987253 |
VDSS | 1.642 |
FU | 0.0160614 |
CYP1A2-inh | 0.048 |
CYP1A2-sub | 0.526 |
CYP2c19-inh | 0.088 |
CYP2c19-sub | 0.959 |
CYP2c9-inh | 0.109 |
CYP2c9-sub | 0.233 |
CYP2d6-inh | 0.016 |
CYP2d6-sub | 0.475 |
CYP3a4-inh | 0.284 |
CYP3a4-sub | 0.859 |
CL | 13.779 |
T12 | 0.01 |
hERG | 0.013 |
Ames | 0.019 |
ROA | 0.168 |
SkinSen | 0.025 |
Carcinogencity | 0.05 |
EI | 0.009 |
Respiratory | 0.24 |
NR-Aromatase | 0.039 |
Antiviral | Yes |
Prediction | 0.708522 |