Chemoinformaics analysis of Thymyl formate
Molecular Weight | 178.231 | nRot | 3 |
Heavy Atom Molecular Weight | 164.119 | nRig | 7 |
Exact Molecular Weight | 178.099 | nRing | 1 |
Solubility: LogS | -3.224 | nHRing | 0 |
Solubility: LogP | 3.326 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 27 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 13 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 29.3091 |
nHD | 0 | BPOL | 16.6489 |
QED | 0.665 |
Synth | 2.28 |
Natural Product Likeliness | 0.154 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.009 |
HIA | 0.018 |
CACO-2 | -4.428 |
MDCK | 0.0000276 |
BBB | 0.996 |
PPB | 0.72266 |
VDSS | 1.503 |
FU | 0.215047 |
CYP1A2-inh | 0.967 |
CYP1A2-sub | 0.923 |
CYP2c19-inh | 0.804 |
CYP2c19-sub | 0.837 |
CYP2c9-inh | 0.534 |
CYP2c9-sub | 0.636 |
CYP2d6-inh | 0.693 |
CYP2d6-sub | 0.848 |
CYP3a4-inh | 0.222 |
CYP3a4-sub | 0.479 |
CL | 4.192 |
T12 | 0.415 |
hERG | 0.008 |
Ames | 0.047 |
ROA | 0.062 |
SkinSen | 0.379 |
Carcinogencity | 0.658 |
EI | 0.925 |
Respiratory | 0.83 |
NR-Aromatase | 0.005 |
Antiviral | No |
Prediction | 0.739898 |