Chemoinformaics analysis of Cathafiline
Molecular Weight | 526.626 | nRot | 0 |
Heavy Atom Molecular Weight | 488.322 | nRig | 35 |
Exact Molecular Weight | 526.257 | nRing | 7 |
Solubility: LogS | -3.892 | nHRing | 2 |
Solubility: LogP | 1.577 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 76 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 38 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 8 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 81.8541 |
nHD | 3 | BPOL | 44.1979 |
QED | 0.324 |
Synth | 6.583 |
Natural Product Likeliness | 2.02 |
NR-PPAR-gamma | 0.643 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.995 |
Pgp-sub | 0.906 |
HIA | 0.035 |
CACO-2 | -5.27 |
MDCK | 0.0000585 |
BBB | 0.969 |
PPB | 0.718678 |
VDSS | 0.895 |
FU | 0.215154 |
CYP1A2-inh | 0.007 |
CYP1A2-sub | 0.677 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.718 |
CYP2c9-inh | 0.006 |
CYP2c9-sub | 0.043 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.031 |
CYP3a4-inh | 0.759 |
CYP3a4-sub | 0.894 |
CL | 9.515 |
T12 | 0.002 |
hERG | 0.002 |
Ames | 0.01 |
ROA | 0.995 |
SkinSen | 0.008 |
Carcinogencity | 0.046 |
EI | 0.009 |
Respiratory | 0.102 |
NR-Aromatase | 0.894 |
Antiviral | Yes |
Prediction | 0.809879 |