Chemoinformaics analysis of THIOLANE
Molecular Weight | 88.175 | nRot | 0 |
Heavy Atom Molecular Weight | 80.111 | nRig | 42 |
Exact Molecular Weight | 88.0347 | nRing | 1 |
Solubility: LogS | -4.696 | nHRing | 1 |
Solubility: LogP | 5.777 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 13 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 8 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 4 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 14.9143 |
nHD | 0 | BPOL | 10.4857 |
QED | 0.223 |
Synth | 5.844 |
Natural Product Likeliness | 1.689 |
NR-PPAR-gamma | 0.006 |
Lipinski | Rejected |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 1 |
Pgp-sub | 0.808 |
HIA | 0.012 |
CACO-2 | -5.35 |
MDCK | 0.0000248 |
BBB | 0.205 |
PPB | 0.720314 |
VDSS | 0.729 |
FU | 0.209138 |
CYP1A2-inh | 0.034 |
CYP1A2-sub | 0.972 |
CYP2c19-inh | 0.059 |
CYP2c19-sub | 0.982 |
CYP2c9-inh | 0.024 |
CYP2c9-sub | 0.733 |
CYP2d6-inh | 0.005 |
CYP2d6-sub | 0.959 |
CYP3a4-inh | 0.104 |
CYP3a4-sub | 0.966 |
CL | 8.085 |
T12 | 0.16 |
hERG | 0.991 |
Ames | 0.073 |
ROA | 0.371 |
SkinSen | 0.668 |
Carcinogencity | 0.026 |
EI | 0.004 |
Respiratory | 0.569 |
NR-Aromatase | 0.397 |
Antiviral | No |
Prediction | 0.960861 |