Chemoinformaics analysis of 2-O-methylisohemigossylic acid lactone
Molecular Weight | 272.3 | nRot | 2 |
Heavy Atom Molecular Weight | 256.172 | nRig | 15 |
Exact Molecular Weight | 272.105 | nRing | 3 |
Solubility: LogS | -4.37 | nHRing | 1 |
Solubility: LogP | 4.333 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 36 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | 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 | 40.5967 |
nHD | 1 | BPOL | 20.3913 |
QED | 0.714 |
Synth | 3.343 |
Natural Product Likeliness | 0.986 |
NR-PPAR-gamma | 0.893 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.307 |
HIA | 0.1 |
CACO-2 | -4.899 |
MDCK | 0.00000828 |
BBB | 0.009 |
PPB | 0.895092 |
VDSS | 0.785 |
FU | 0.109626 |
CYP1A2-inh | 0.968 |
CYP1A2-sub | 0.954 |
CYP2c19-inh | 0.05 |
CYP2c19-sub | 0.514 |
CYP2c9-inh | 0.346 |
CYP2c9-sub | 0.805 |
CYP2d6-inh | 0.313 |
CYP2d6-sub | 0.48 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.208 |
CL | 9.236 |
T12 | 0.498 |
hERG | 0.004 |
Ames | 0.567 |
ROA | 0.717 |
SkinSen | 0.861 |
Carcinogencity | 0.542 |
EI | 0.855 |
Respiratory | 0.748 |
NR-Aromatase | 0.805 |
Antiviral | Yes |
Prediction | 0.681532 |