Chemoinformaics analysis of Isoalangimarine
Molecular Weight | 796.948 | nRot | 6 |
Heavy Atom Molecular Weight | 732.436 | nRig | 48 |
Exact Molecular Weight | 796.424 | nRing | 7 |
Solubility: LogS | -5.204 | nHRing | 2 |
Solubility: LogP | 6.584 | No. of Aliphatic Rings | 7 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 120 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 56 | No. of Aromatic Carbocycles | 0 |
nHetero | 15 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 64 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 41 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 15 | No. of Arom Bond | 0 |
nHA | 14 | APOL | 123.175 |
nHD | 9 | BPOL | 72.8852 |
QED | 0.129 |
Synth | 5.394 |
Natural Product Likeliness | 1.512 |
NR-PPAR-gamma | 0.058 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.985 |
Pgp-sub | 0.996 |
HIA | 0.027 |
CACO-2 | -5.485 |
MDCK | 0.000017 |
BBB | 0.967 |
PPB | 0.964861 |
VDSS | 1.203 |
FU | 0.0367257 |
CYP1A2-inh | 0.2 |
CYP1A2-sub | 0.942 |
CYP2c19-inh | 0.254 |
CYP2c19-sub | 0.437 |
CYP2c9-inh | 0.072 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.926 |
CYP2d6-sub | 0.894 |
CYP3a4-inh | 0.403 |
CYP3a4-sub | 0.935 |
CL | 4.191 |
T12 | 0.053 |
hERG | 0.81 |
Ames | 0.601 |
ROA | 0.98 |
SkinSen | 0.2 |
Carcinogencity | 0.969 |
EI | 0.006 |
Respiratory | 0.986 |
NR-Aromatase | 0.655 |
Antiviral | Yes |
Prediction | 0.848176 |