Chemoinformaics analysis of Castamollinin
Molecular Weight | 1851.25 | nRot | 1 |
Heavy Atom Molecular Weight | 1800.85 | nRig | 118 |
Exact Molecular Weight | 1850.13 | nRing | 20 |
Solubility: LogS | -1.954 | nHRing | 10 |
Solubility: LogP | 2.945 | No. of Aliphatic Rings | 10 |
Acid Count | 0 | No. of Aromatic Rings | 10 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 183 | No. of Aliphatic Hetero Cycles | 10 |
No. of Heavy Atom | 133 | No. of Aromatic Carbocycles | 10 |
nHetero | 51 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 16 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 82 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 60 |
No. of Oxygen atom | 51 | No. of Arom Bond | 60 |
nHA | 51 | APOL | 211.182 |
nHD | 31 | BPOL | 76.2003 |
QED | 0.064 |
Synth | 8.787 |
Natural Product Likeliness | 0.592 |
NR-PPAR-gamma | 0 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.036 |
Pgp-sub | 0 |
HIA | 1 |
CACO-2 | -7.969 |
MDCK | 0.000000731 |
BBB | 0 |
PPB | 1.05765 |
VDSS | -0.533 |
FU | 12.2532 |
CYP1A2-inh | 0 |
CYP1A2-sub | 0 |
CYP2c19-inh | 0 |
CYP2c19-sub | 0.005 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.001 |
CYP2d6-inh | 0 |
CYP2d6-sub | 0.01 |
CYP3a4-inh | 0 |
CYP3a4-sub | 0 |
CL | 3.741 |
T12 | 0.703 |
hERG | 0 |
Ames | 0.013 |
ROA | 0 |
SkinSen | 0.963 |
Carcinogencity | 0 |
EI | 0.958 |
Respiratory | 0 |
NR-Aromatase | 0.03 |
Antiviral | Yes |
Prediction | 0.702839 |