Chemoinformaics analysis of 4-ISOTHIOCYANATOBUTANE-1-THIOL
Molecular Weight | 147.268 | nRot | 4 |
Heavy Atom Molecular Weight | 138.196 | nRig | 24 |
Exact Molecular Weight | 147.018 | nRing | 0 |
Solubility: LogS | -3.934 | nHRing | 0 |
Solubility: LogP | 2.049 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 8 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 9 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 21.2511 |
nHD | 1 | BPOL | 13.8589 |
QED | 0.334 |
Synth | 5.347 |
Natural Product Likeliness | 3.117 |
NR-PPAR-gamma | 0.117 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.661 |
Pgp-sub | 0.065 |
HIA | 0.337 |
CACO-2 | -5.059 |
MDCK | 0.0000226 |
BBB | 0.974 |
PPB | 0.691451 |
VDSS | 0.538 |
FU | 0.189626 |
CYP1A2-inh | 0.001 |
CYP1A2-sub | 0.193 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.868 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.202 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.089 |
CYP3a4-inh | 0.715 |
CYP3a4-sub | 0.451 |
CL | 4.028 |
T12 | 0.214 |
hERG | 0.003 |
Ames | 0.028 |
ROA | 0.907 |
SkinSen | 0.02 |
Carcinogencity | 0.853 |
EI | 0.006 |
Respiratory | 0.954 |
NR-Aromatase | 0.885 |
Antiviral | No |
Prediction | 0.967677 |