Chemoinformaics analysis of Caratuberside C
Molecular Weight | 945.153 | nRot | 13 |
Heavy Atom Molecular Weight | 868.545 | nRig | 46 |
Exact Molecular Weight | 944.513 | nRing | 8 |
Solubility: LogS | -5.499 | nHRing | 3 |
Solubility: LogP | 5.362 | No. of Aliphatic Rings | 7 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 143 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 67 | No. of Aromatic Carbocycles | 1 |
nHetero | 16 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 76 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 51 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 16 | No. of Arom Bond | 6 |
nHA | 16 | APOL | 148.678 |
nHD | 3 | BPOL | 97.0757 |
QED | 0.168 |
Synth | 6.323 |
Natural Product Likeliness | 2.085 |
NR-PPAR-gamma | 0.915 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.56 |
Pgp-sub | 0.999 |
HIA | 0.006 |
CACO-2 | -5.203 |
MDCK | 0.000302622 |
BBB | 0.006 |
PPB | 0.790442 |
VDSS | 0.747 |
FU | 0.08162 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.611 |
CYP2c19-inh | 0.006 |
CYP2c19-sub | 0.561 |
CYP2c9-inh | 0.053 |
CYP2c9-sub | 0.002 |
CYP2d6-inh | 0.012 |
CYP2d6-sub | 0.077 |
CYP3a4-inh | 0.497 |
CYP3a4-sub | 0.903 |
CL | 2.487 |
T12 | 0.076 |
hERG | 0.959 |
Ames | 0.864 |
ROA | 0.857 |
SkinSen | 0.418 |
Carcinogencity | 0.241 |
EI | 0.007 |
Respiratory | 0.938 |
NR-Aromatase | 0.81 |
Antiviral | Yes |
Prediction | 0.88136 |