Chemoinformaics analysis of Benzyl isothiocyanate
Molecular Weight | 149.218 | nRot | 2 |
Heavy Atom Molecular Weight | 142.162 | nRig | 8 |
Exact Molecular Weight | 149.03 | nRing | 1 |
Solubility: LogS | -2.904 | nHRing | 0 |
Solubility: LogP | 3.163 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 17 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 7 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 8 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 22.0276 |
nHD | 0 | BPOL | 9.39245 |
QED | 0.464 |
Synth | 2.322 |
Natural Product Likeliness | -0.002 |
NR-PPAR-gamma | 0.981 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.336 |
MDCK | 0.0000397 |
BBB | 0.245 |
PPB | 0.257288 |
VDSS | 4.429 |
FU | 0.633789 |
CYP1A2-inh | 0.658 |
CYP1A2-sub | 0.309 |
CYP2c19-inh | 0.064 |
CYP2c19-sub | 0.303 |
CYP2c9-inh | 0.011 |
CYP2c9-sub | 0.057 |
CYP2d6-inh | 0.249 |
CYP2d6-sub | 0.378 |
CYP3a4-inh | 0.075 |
CYP3a4-sub | 0.28 |
CL | 7.139 |
T12 | 0.585 |
hERG | 0.003 |
Ames | 0.256 |
ROA | 0.704 |
SkinSen | 0.917 |
Carcinogencity | 0.101 |
EI | 0.989 |
Respiratory | 0.945 |
NR-Aromatase | 0.86 |
Antiviral | No |
Prediction | 0.889946 |