Chemoinformaics analysis of STIGMASTEROL TMS ETHER
Molecular Weight | 484.885 | nRot | 7 |
Heavy Atom Molecular Weight | 428.437 | nRig | 21 |
Exact Molecular Weight | 484.41 | nRing | 4 |
Solubility: LogS | -7.636 | nHRing | 0 |
Solubility: LogP | 8.867 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 90 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 56 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 32 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 97.1124 |
nHD | 0 | BPOL | 73.3556 |
QED | 0.258 |
Synth | 4.768 |
Natural Product Likeliness | 2.25 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.966 |
Pgp-sub | 0.009 |
HIA | 0.005 |
CACO-2 | -4.574 |
MDCK | 0.0000116 |
BBB | 0.024 |
PPB | 0.970255 |
VDSS | 4.743 |
FU | 0.0212791 |
CYP1A2-inh | 0.068 |
CYP1A2-sub | 0.776 |
CYP2c19-inh | 0.156 |
CYP2c19-sub | 0.964 |
CYP2c9-inh | 0.348 |
CYP2c9-sub | 0.114 |
CYP2d6-inh | 0.296 |
CYP2d6-sub | 0.783 |
CYP3a4-inh | 0.827 |
CYP3a4-sub | 0.887 |
CL | 3.046 |
T12 | 0.015 |
hERG | 0.388 |
Ames | 0.007 |
ROA | 0.072 |
SkinSen | 0.945 |
Carcinogencity | 0.085 |
EI | 0.064 |
Respiratory | 0.545 |
NR-Aromatase | 0.069 |
Antiviral | No |
Prediction | 0.712938 |