Chemoinformaics analysis of isobutyl isothiocyanate
Molecular Weight | 115.201 | nRot | 2 |
Heavy Atom Molecular Weight | 106.129 | nRig | 2 |
Exact Molecular Weight | 115.046 | nRing | 0 |
Solubility: LogS | -2.151 | nHRing | 0 |
Solubility: LogP | 2.891 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 7 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | 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 | 2 | APOL | 18.3511 |
nHD | 0 | BPOL | 11.3989 |
QED | 0.394 |
Synth | 3.613 |
Natural Product Likeliness | 0.461 |
NR-PPAR-gamma | 0.964 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.373 |
MDCK | 0.0000357 |
BBB | 0.289 |
PPB | 0.146846 |
VDSS | 1.674 |
FU | 0.813193 |
CYP1A2-inh | 0.497 |
CYP1A2-sub | 0.22 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.844 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.089 |
CYP2d6-inh | 0.031 |
CYP2d6-sub | 0.204 |
CYP3a4-inh | 0.026 |
CYP3a4-sub | 0.255 |
CL | 7.464 |
T12 | 0.549 |
hERG | 0.002 |
Ames | 0.62 |
ROA | 0.806 |
SkinSen | 0.86 |
Carcinogencity | 0.48 |
EI | 0.993 |
Respiratory | 0.975 |
NR-Aromatase | 0.888 |
Antiviral | No |
Prediction | 0.942861 |