Chemoinformaics analysis of 7-METHOXY-2-OXOCHROMENE-6-CARBALDEHYDE
Molecular Weight | 204.181 | nRot | 2 |
Heavy Atom Molecular Weight | 196.117 | nRig | 13 |
Exact Molecular Weight | 204.042 | nRing | 2 |
Solubility: LogS | -3.209 | nHRing | 1 |
Solubility: LogP | 1.502 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 26.9123 |
nHD | 0 | BPOL | 13.2337 |
QED | 0.551 |
Synth | 2.206 |
Natural Product Likeliness | 0.64 |
NR-PPAR-gamma | 0.046 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.002 |
Pgp-sub | 0.372 |
HIA | 0.01 |
CACO-2 | -4.682 |
MDCK | 0.0000155 |
BBB | 0.435 |
PPB | 0.74924 |
VDSS | 1.065 |
FU | 0.21543 |
CYP1A2-inh | 0.965 |
CYP1A2-sub | 0.949 |
CYP2c19-inh | 0.172 |
CYP2c19-sub | 0.096 |
CYP2c9-inh | 0.025 |
CYP2c9-sub | 0.81 |
CYP2d6-inh | 0.053 |
CYP2d6-sub | 0.75 |
CYP3a4-inh | 0.031 |
CYP3a4-sub | 0.259 |
CL | 8.962 |
T12 | 0.682 |
hERG | 0.121 |
Ames | 0.082 |
ROA | 0.045 |
SkinSen | 0.26 |
Carcinogencity | 0.554 |
EI | 0.98 |
Respiratory | 0.688 |
NR-Aromatase | 0.067 |
Antiviral | No |
Prediction | 0.682765 |