Chemoinformaics analysis of Cyclotrichosantol
Molecular Weight | 440.756 | nRot | 6 |
Heavy Atom Molecular Weight | 388.34 | nRig | 23 |
Exact Molecular Weight | 440.402 | nRing | 5 |
Solubility: LogS | -6.972 | nHRing | 0 |
Solubility: LogP | 7.237 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 5 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 87.2452 |
nHD | 1 | BPOL | 52.1668 |
QED | 0.411 |
Synth | 5.675 |
Natural Product Likeliness | 3.456 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.013 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.935 |
MDCK | 0.00000997 |
BBB | 0.511 |
PPB | 1.001 |
VDSS | 1.831 |
FU | 0.015608 |
CYP1A2-inh | 0.029 |
CYP1A2-sub | 0.592 |
CYP2c19-inh | 0.062 |
CYP2c19-sub | 0.964 |
CYP2c9-inh | 0.093 |
CYP2c9-sub | 0.484 |
CYP2d6-inh | 0.043 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.413 |
CYP3a4-sub | 0.772 |
CL | 17.102 |
T12 | 0.009 |
hERG | 0.342 |
Ames | 0.048 |
ROA | 0.125 |
SkinSen | 0.625 |
Carcinogencity | 0.037 |
EI | 0.012 |
Respiratory | 0.773 |
NR-Aromatase | 0.359 |
Antiviral | No |
Prediction | 0.692293 |