Chemoinformaics analysis of Alisol B
Molecular Weight | 472.71 | nRot | 4 |
Heavy Atom Molecular Weight | 424.326 | nRig | 1 |
Exact Molecular Weight | 472.355 | nRing | 5 |
Solubility: LogS | -7.129 | nHRing | 1 |
Solubility: LogP | 8.976 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 4 | APOL | 85.3141 |
nHD | 2 | BPOL | 50.7579 |
QED | 0.189 |
Synth | 2.039 |
Natural Product Likeliness | 0.203 |
NR-PPAR-gamma | 0.023 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.002 |
CACO-2 | -4.995 |
MDCK | 0.00000847 |
BBB | 0.146 |
PPB | 0.974699 |
VDSS | 2.945 |
FU | 0.0179852 |
CYP1A2-inh | 0.285 |
CYP1A2-sub | 0.173 |
CYP2c19-inh | 0.429 |
CYP2c19-sub | 0.065 |
CYP2c9-inh | 0.115 |
CYP2c9-sub | 0.932 |
CYP2d6-inh | 0.543 |
CYP2d6-sub | 0.086 |
CYP3a4-inh | 0.412 |
CYP3a4-sub | 0.075 |
CL | 4.241 |
T12 | 0.076 |
hERG | 0.16 |
Ames | 0.01 |
ROA | 0.021 |
SkinSen | 0.964 |
Carcinogencity | 0.079 |
EI | 0.946 |
Respiratory | 0.288 |
NR-Aromatase | 0.03 |
Antiviral | No |
Prediction | 0.596282 |