Chemoinformaics analysis of Adiantoxide
Molecular Weight | 426.729 | nRot | 1 |
Heavy Atom Molecular Weight | 376.329 | nRig | 27 |
Exact Molecular Weight | 426.386 | nRing | 6 |
Solubility: LogS | -7.145 | nHRing | 1 |
Solubility: LogP | 7.412 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 5 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 84.2417 |
nHD | 0 | BPOL | 51.8964 |
QED | 0.384 |
Synth | 4.933 |
Natural Product Likeliness | 2.413 |
NR-PPAR-gamma | 0.107 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.701 |
Pgp-sub | 0 |
HIA | 0.013 |
CACO-2 | -5.009 |
MDCK | 0.0000094 |
BBB | 0.05 |
PPB | 0.942622 |
VDSS | 1.42 |
FU | 0.0198575 |
CYP1A2-inh | 0.05 |
CYP1A2-sub | 0.516 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.969 |
CYP2c9-inh | 0.117 |
CYP2c9-sub | 0.053 |
CYP2d6-inh | 0.087 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.357 |
CYP3a4-sub | 0.916 |
CL | 8.999 |
T12 | 0.041 |
hERG | 0.836 |
Ames | 0.004 |
ROA | 0.103 |
SkinSen | 0.952 |
Carcinogencity | 0.057 |
EI | 0.885 |
Respiratory | 0.466 |
NR-Aromatase | 0.564 |
Antiviral | No |
Prediction | 0.851692 |