Chemoinformaics analysis of Ascaridol
Molecular Weight | 168.236 | nRot | 1 |
Heavy Atom Molecular Weight | 152.108 | nRig | 9 |
Exact Molecular Weight | 168.115 | nRing | 3 |
Solubility: LogS | -2.73 | nHRing | 2 |
Solubility: LogP | 2.552 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 28 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 12 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 10 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 28.9727 |
nHD | 0 | BPOL | 17.7873 |
QED | 0.442 |
Synth | 5.682 |
Natural Product Likeliness | 3.25 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.298 |
MDCK | 0.0000265 |
BBB | 0.131 |
PPB | 0.800019 |
VDSS | 1.556 |
FU | 0.278598 |
CYP1A2-inh | 0.107 |
CYP1A2-sub | 0.87 |
CYP2c19-inh | 0.113 |
CYP2c19-sub | 0.943 |
CYP2c9-inh | 0.074 |
CYP2c9-sub | 0.202 |
CYP2d6-inh | 0.06 |
CYP2d6-sub | 0.762 |
CYP3a4-inh | 0.44 |
CYP3a4-sub | 0.609 |
CL | 5.372 |
T12 | 0.525 |
hERG | 0.022 |
Ames | 0.152 |
ROA | 0.073 |
SkinSen | 0.561 |
Carcinogencity | 0.884 |
EI | 0.955 |
Respiratory | 0.283 |
NR-Aromatase | 0.504 |
Antiviral | No |
Prediction | 0.94585 |