Chemoinformaics analysis of BENZYL ISOCYANATE
Molecular Weight | 133.15 | nRot | 2 |
Heavy Atom Molecular Weight | 126.094 | nRig | 8 |
Exact Molecular Weight | 133.053 | nRing | 1 |
Solubility: LogS | -2.226 | nHRing | 0 |
Solubility: LogP | 1.666 | 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 | 1 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 19.9296 |
nHD | 0 | BPOL | 9.03045 |
QED | 0.444 |
Synth | 2.168 |
Natural Product Likeliness | -0.101 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.54 |
HIA | 0.005 |
CACO-2 | -4.381 |
MDCK | 0.0000363 |
BBB | 0.401 |
PPB | 0.185275 |
VDSS | 2.806 |
FU | 0.752139 |
CYP1A2-inh | 0.45 |
CYP1A2-sub | 0.37 |
CYP2c19-inh | 0.074 |
CYP2c19-sub | 0.303 |
CYP2c9-inh | 0.009 |
CYP2c9-sub | 0.059 |
CYP2d6-inh | 0.094 |
CYP2d6-sub | 0.48 |
CYP3a4-inh | 0.011 |
CYP3a4-sub | 0.258 |
CL | 2.91 |
T12 | 0.42 |
hERG | 0.019 |
Ames | 0.11 |
ROA | 0.018 |
SkinSen | 0.883 |
Carcinogencity | 0.094 |
EI | 0.99 |
Respiratory | 0.564 |
NR-Aromatase | 0.007 |
Antiviral | No |
Prediction | 0.889946 |