Chemoinformaics analysis of 3-Butenyl isothiocyanate
Molecular Weight | 113.185 | nRot | 3 |
Heavy Atom Molecular Weight | 106.129 | nRig | 3 |
Exact Molecular Weight | 113.03 | nRing | 0 |
Solubility: LogS | -2.139 | nHRing | 0 |
Solubility: LogP | 2.551 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 14 | 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 | 7 | 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 | 17.0176 |
nHD | 0 | BPOL | 9.39245 |
QED | 0.235 |
Synth | 4.007 |
Natural Product Likeliness | 1.439 |
NR-PPAR-gamma | 0.981 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -4.401 |
MDCK | 0.000032 |
BBB | 0.238 |
PPB | 0.353254 |
VDSS | 1.699 |
FU | 0.669826 |
CYP1A2-inh | 0.204 |
CYP1A2-sub | 0.345 |
CYP2c19-inh | 0.02 |
CYP2c19-sub | 0.524 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.101 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.74 |
CYP3a4-inh | 0.038 |
CYP3a4-sub | 0.264 |
CL | 7.307 |
T12 | 0.657 |
hERG | 0.003 |
Ames | 0.311 |
ROA | 0.959 |
SkinSen | 0.937 |
Carcinogencity | 0.733 |
EI | 0.988 |
Respiratory | 0.968 |
NR-Aromatase | 0.838 |
Antiviral | No |
Prediction | 0.954861 |