Chemoinformaics analysis of Isothymusin
Molecular Weight | 330.292 | nRot | 3 |
Heavy Atom Molecular Weight | 316.18 | nRig | 18 |
Exact Molecular Weight | 330.074 | nRing | 3 |
Solubility: LogS | -3.743 | nHRing | 1 |
Solubility: LogP | 3.169 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 2 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 7 | No. of Arom Bond | 17 |
nHA | 7 | APOL | 43.3391 |
nHD | 3 | BPOL | 20.1209 |
QED | 0.633 |
Synth | 2.545 |
Natural Product Likeliness | 1.361 |
NR-PPAR-gamma | 0.951 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.974 |
Pgp-sub | 0.002 |
HIA | 0.041 |
CACO-2 | -4.885 |
MDCK | 0.0000142 |
BBB | 0.004 |
PPB | 0.93241 |
VDSS | 0.68 |
FU | 0.12386 |
CYP1A2-inh | 0.85 |
CYP1A2-sub | 0.939 |
CYP2c19-inh | 0.194 |
CYP2c19-sub | 0.068 |
CYP2c9-inh | 0.78 |
CYP2c9-sub | 0.848 |
CYP2d6-inh | 0.354 |
CYP2d6-sub | 0.303 |
CYP3a4-inh | 0.299 |
CYP3a4-sub | 0.163 |
CL | 3.401 |
T12 | 0.827 |
hERG | 0.159 |
Ames | 0.481 |
ROA | 0.218 |
SkinSen | 0.726 |
Carcinogencity | 0.207 |
EI | 0.708 |
Respiratory | 0.082 |
NR-Aromatase | 0.898 |
Antiviral | Yes |
Prediction | 0.769765 |