Chemoinformaics analysis of Butyl isothiocyanate
Molecular Weight | 115.201 | nRot | 3 |
Heavy Atom Molecular Weight | 106.129 | nRig | 0 |
Exact Molecular Weight | 115.046 | nRing | 0 |
Solubility: LogS | -5.559 | nHRing | 0 |
Solubility: LogP | 5.441 | 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 | 0.526 |
Synth | 1.809 |
Natural Product Likeliness | 0.676 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.004 |
Pgp-sub | 0.004 |
HIA | 0.002 |
CACO-2 | -4.285 |
MDCK | 0.0000152 |
BBB | 0.781 |
PPB | 0.971502 |
VDSS | 3.122 |
FU | 0.0236662 |
CYP1A2-inh | 0.919 |
CYP1A2-sub | 0.559 |
CYP2c19-inh | 0.566 |
CYP2c19-sub | 0.701 |
CYP2c9-inh | 0.479 |
CYP2c9-sub | 0.905 |
CYP2d6-inh | 0.068 |
CYP2d6-sub | 0.084 |
CYP3a4-inh | 0.115 |
CYP3a4-sub | 0.137 |
CL | 7.171 |
T12 | 0.19 |
hERG | 0.067 |
Ames | 0.006 |
ROA | 0.051 |
SkinSen | 0.575 |
Carcinogencity | 0.056 |
EI | 0.984 |
Respiratory | 0.261 |
NR-Aromatase | 0.006 |
Antiviral | No |
Prediction | 0.939861 |