Chemoinformaics analysis of Nigakihemiacetal A
Molecular Weight | 410.507 | nRot | 2 |
Heavy Atom Molecular Weight | 376.235 | nRig | 21 |
Exact Molecular Weight | 410.23 | nRing | 4 |
Solubility: LogS | -3.205 | nHRing | 1 |
Solubility: LogP | 1.566 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 63 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 65.025 |
nHD | 3 | BPOL | 40.185 |
QED | 0.629 |
Synth | 5.423 |
Natural Product Likeliness | 3.574 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.995 |
Pgp-sub | 0.945 |
HIA | 0.034 |
CACO-2 | -4.795 |
MDCK | 0.00005 |
BBB | 0.358 |
PPB | 0.437093 |
VDSS | 1.244 |
FU | 0.378358 |
CYP1A2-inh | 0.009 |
CYP1A2-sub | 0.947 |
CYP2c19-inh | 0.01 |
CYP2c19-sub | 0.838 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.024 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.129 |
CYP3a4-inh | 0.286 |
CYP3a4-sub | 0.633 |
CL | 5.8 |
T12 | 0.542 |
hERG | 0.111 |
Ames | 0.023 |
ROA | 0.533 |
SkinSen | 0.52 |
Carcinogencity | 0.016 |
EI | 0.038 |
Respiratory | 0.97 |
NR-Aromatase | 0.112 |
Antiviral | Yes |
Prediction | 0.652595 |