Chemoinformaics analysis of Cerberalignan L
Molecular Weight | 788.925 | nRot | 8 |
Heavy Atom Molecular Weight | 724.413 | nRig | 38 |
Exact Molecular Weight | 788.419 | nRing | 7 |
Solubility: LogS | -1.997 | nHRing | 3 |
Solubility: LogP | -0.49 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 119 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 55 | No. of Aromatic Carbocycles | 0 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 39 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 16 | No. of Arom Bond | 0 |
nHA | 16 | APOL | 120.637 |
nHD | 10 | BPOL | 74.6212 |
QED | 0.13 |
Synth | 5.979 |
Natural Product Likeliness | 2.327 |
NR-PPAR-gamma | 0.096 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.021 |
Pgp-sub | 0.08 |
HIA | 0.996 |
CACO-2 | -5.879 |
MDCK | 0.00023474 |
BBB | 0.104 |
PPB | 0.464634 |
VDSS | 0.073 |
FU | 0.13607 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0.092 |
CYP2c19-inh | 0.001 |
CYP2c19-sub | 0.072 |
CYP2c9-inh | 0 |
CYP2c9-sub | 0.082 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.119 |
CYP3a4-inh | 0.002 |
CYP3a4-sub | 0.016 |
CL | 0.644 |
T12 | 0.054 |
hERG | 0.012 |
Ames | 0.085 |
ROA | 0.792 |
SkinSen | 0.001 |
Carcinogencity | 0.064 |
EI | 0.002 |
Respiratory | 0.049 |
NR-Aromatase | 0.182 |
Antiviral | Yes |
Prediction | 0.860453 |