Chemoinformaics analysis of 4-Hydroxyisoleucine
Molecular Weight | 147.174 | nRot | 3 |
Heavy Atom Molecular Weight | 134.07 | nRig | 1 |
Exact Molecular Weight | 147.09 | nRing | 0 |
Solubility: LogS | 0.055 | nHRing | 0 |
Solubility: LogP | -2.632 | No. of Aliphatic Rings | 0 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 23 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 6 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 22.1943 |
nHD | 3 | BPOL | 13.3397 |
QED | 0.498 |
Synth | 3.589 |
Natural Product Likeliness | 0.991 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.047 |
HIA | 0.094 |
CACO-2 | -5.994 |
MDCK | 0.00914056 |
BBB | 0.835 |
PPB | 0.0673519 |
VDSS | 0.465 |
FU | 0.852983 |
CYP1A2-inh | 0.013 |
CYP1A2-sub | 0.055 |
CYP2c19-inh | 0.038 |
CYP2c19-sub | 0.105 |
CYP2c9-inh | 0.016 |
CYP2c9-sub | 0.498 |
CYP2d6-inh | 0.039 |
CYP2d6-sub | 0.193 |
CYP3a4-inh | 0.013 |
CYP3a4-sub | 0.072 |
CL | 7.268 |
T12 | 0.68 |
hERG | 0.015 |
Ames | 0.008 |
ROA | 0.111 |
SkinSen | 0.106 |
Carcinogencity | 0.029 |
EI | 0.071 |
Respiratory | 0.448 |
NR-Aromatase | 0.003 |
Antiviral | No |
Prediction | 0.968421 |