Chemoinformaics analysis of ( +)-scytalone
Molecular Weight | 194.186 | nRot | 0 |
Heavy Atom Molecular Weight | 184.106 | nRig | 12 |
Exact Molecular Weight | 194.058 | nRing | 2 |
Solubility: LogS | -1.226 | nHRing | 0 |
Solubility: LogP | 1.006 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 1 |
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 | 10 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 26.5759 |
nHD | 3 | BPOL | 10.9001 |
QED | 0.564 |
Synth | 3.163 |
Natural Product Likeliness | 2.358 |
NR-PPAR-gamma | 0.852 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.002 |
Pgp-sub | 0.385 |
HIA | 0.107 |
CACO-2 | -4.917 |
MDCK | 0.00000631 |
BBB | 0.309 |
PPB | 0.487864 |
VDSS | 0.909 |
FU | 0.5491 |
CYP1A2-inh | 0.624 |
CYP1A2-sub | 0.183 |
CYP2c19-inh | 0.061 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.052 |
CYP2c9-sub | 0.72 |
CYP2d6-inh | 0.093 |
CYP2d6-sub | 0.252 |
CYP3a4-inh | 0.137 |
CYP3a4-sub | 0.174 |
CL | 16.174 |
T12 | 0.841 |
hERG | 0.04 |
Ames | 0.146 |
ROA | 0.192 |
SkinSen | 0.9 |
Carcinogencity | 0.095 |
EI | 0.961 |
Respiratory | 0.692 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.894373 |