Chemoinformaics analysis of Stearoin
Molecular Weight | 536.97 | nRot | 33 |
Heavy Atom Molecular Weight | 464.394 | nRig | 1 |
Exact Molecular Weight | 536.553 | nRing | 0 |
Solubility: LogS | -7.189 | nHRing | 0 |
Solubility: LogP | 13.718 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 110 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 38 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 72 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 36 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 109.733 |
nHD | 1 | BPOL | 73.0989 |
QED | 0.085 |
Synth | 2.584 |
Natural Product Likeliness | 0.394 |
NR-PPAR-gamma | 0.489 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -5.489 |
MDCK | 0.00000188 |
BBB | 0.001 |
PPB | 1.00804 |
VDSS | 2.522 |
FU | 0.00489228 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.119 |
CYP2c19-inh | 0.083 |
CYP2c19-sub | 0.042 |
CYP2c9-inh | 0.013 |
CYP2c9-sub | 0.989 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.012 |
CYP3a4-inh | 0.118 |
CYP3a4-sub | 0.007 |
CL | 4.659 |
T12 | 0.032 |
hERG | 0.435 |
Ames | 0.008 |
ROA | 0.012 |
SkinSen | 0.968 |
Carcinogencity | 0.01 |
EI | 0.905 |
Respiratory | 0.717 |
NR-Aromatase | 0.079 |
Antiviral | Yes |
Prediction | 0.658579 |