Chemoinformaics analysis of Edulan I
Molecular Weight | 192.302 | nRot | 0 |
Heavy Atom Molecular Weight | 172.142 | nRig | 11 |
Exact Molecular Weight | 192.151 | nRing | 2 |
Solubility: LogS | -3.451 | nHRing | 1 |
Solubility: LogP | 3.888 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 34 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 14 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | 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 | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 35.8479 |
nHD | 0 | BPOL | 21.8001 |
QED | 0.534 |
Synth | 4.487 |
Natural Product Likeliness | 2.707 |
NR-PPAR-gamma | 0.015 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -4.332 |
MDCK | 0.0000213 |
BBB | 0.447 |
PPB | 0.815316 |
VDSS | 1.926 |
FU | 0.2455 |
CYP1A2-inh | 0.084 |
CYP1A2-sub | 0.826 |
CYP2c19-inh | 0.309 |
CYP2c19-sub | 0.923 |
CYP2c9-inh | 0.086 |
CYP2c9-sub | 0.509 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.528 |
CYP3a4-inh | 0.411 |
CYP3a4-sub | 0.621 |
CL | 4.62 |
T12 | 0.205 |
hERG | 0.001 |
Ames | 0.055 |
ROA | 0.025 |
SkinSen | 0.068 |
Carcinogencity | 0.949 |
EI | 0.951 |
Respiratory | 0.814 |
NR-Aromatase | 0.899 |
Antiviral | Yes |
Prediction | 0.671164 |