Chemoinformaics analysis of Conduritol A
Molecular Weight | 146.142 | nRot | 0 |
Heavy Atom Molecular Weight | 136.062 | nRig | 17 |
Exact Molecular Weight | 146.058 | nRing | 1 |
Solubility: LogS | -3.71 | nHRing | 0 |
Solubility: LogP | 2.681 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 19.8959 |
nHD | 4 | BPOL | 10.0321 |
QED | 0.597 |
Synth | 1.999 |
Natural Product Likeliness | 0.55 |
NR-PPAR-gamma | 0.614 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.002 |
HIA | 0.006 |
CACO-2 | -4.805 |
MDCK | 0.0000238 |
BBB | 0.848 |
PPB | 0.947779 |
VDSS | 0.717 |
FU | 0.0222189 |
CYP1A2-inh | 0.986 |
CYP1A2-sub | 0.828 |
CYP2c19-inh | 0.81 |
CYP2c19-sub | 0.247 |
CYP2c9-inh | 0.584 |
CYP2c9-sub | 0.923 |
CYP2d6-inh | 0.74 |
CYP2d6-sub | 0.842 |
CYP3a4-inh | 0.225 |
CYP3a4-sub | 0.21 |
CL | 1.977 |
T12 | 0.326 |
hERG | 0.011 |
Ames | 0.892 |
ROA | 0.076 |
SkinSen | 0.795 |
Carcinogencity | 0.925 |
EI | 0.98 |
Respiratory | 0.631 |
NR-Aromatase | 0.048 |
Antiviral | No |
Prediction | 0.954832 |