Chemoinformaics analysis of 6-acetyl-2,2-dimethyl-2H-1-benzopyran
Molecular Weight | 202.253 | nRot | 1 |
Heavy Atom Molecular Weight | 188.141 | nRig | 12 |
Exact Molecular Weight | 202.099 | nRing | 2 |
Solubility: LogS | -3.561 | nHRing | 1 |
Solubility: LogP | 3.11 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 32.6491 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.654 |
Synth | 2.444 |
Natural Product Likeliness | 1.626 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.973 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.542 |
MDCK | 0.0000234 |
BBB | 0.216 |
PPB | 0.9332 |
VDSS | 1.017 |
FU | 0.0527313 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.823 |
CYP2c19-inh | 0.886 |
CYP2c19-sub | 0.465 |
CYP2c9-inh | 0.567 |
CYP2c9-sub | 0.858 |
CYP2d6-inh | 0.86 |
CYP2d6-sub | 0.629 |
CYP3a4-inh | 0.282 |
CYP3a4-sub | 0.394 |
CL | 4.954 |
T12 | 0.553 |
hERG | 0.042 |
Ames | 0.014 |
ROA | 0.082 |
SkinSen | 0.533 |
Carcinogencity | 0.859 |
EI | 0.823 |
Respiratory | 0.827 |
NR-Aromatase | 0.034 |
Antiviral | No |
Prediction | 0.607191 |