Chemoinformaics analysis of (7S)-1,2,3,10-TETRAMETHOXY-7-(METHYLAMINO)-6,7-DIHYDRO-5H-BENZO[A]HEPTALEN-9-ONE
Molecular Weight | 371.433 | nRot | 5 |
Heavy Atom Molecular Weight | 346.233 | nRig | 19 |
Exact Molecular Weight | 371.173 | nRing | 3 |
Solubility: LogS | -1.969 | nHRing | 0 |
Solubility: LogP | 1.493 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 5 | No. of Arom Bond | 13 |
nHA | 6 | APOL | 56.8498 |
nHD | 1 | BPOL | 33.4622 |
QED | 0.872 |
Synth | 2.935 |
Natural Product Likeliness | 1.004 |
NR-PPAR-gamma | 0.009 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.145 |
Pgp-sub | 0.648 |
HIA | 0.004 |
CACO-2 | -4.701 |
MDCK | 0.0000135 |
BBB | 0.972 |
PPB | 0.522671 |
VDSS | 1.793 |
FU | 0.270129 |
CYP1A2-inh | 0.145 |
CYP1A2-sub | 0.97 |
CYP2c19-inh | 0.255 |
CYP2c19-sub | 0.906 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.724 |
CYP2d6-inh | 0.093 |
CYP2d6-sub | 0.917 |
CYP3a4-inh | 0.151 |
CYP3a4-sub | 0.919 |
CL | 3.05 |
T12 | 0.191 |
hERG | 0.509 |
Ames | 0.221 |
ROA | 0.616 |
SkinSen | 0.086 |
Carcinogencity | 0.03 |
EI | 0.008 |
Respiratory | 0.872 |
NR-Aromatase | 0.455 |
Antiviral | Yes |
Prediction | 0.661614 |