Chemoinformaics analysis of (4-AMINOPHENYL) THIOCYANATE
Molecular Weight | 150.206 | nRot | 1 |
Heavy Atom Molecular Weight | 144.158 | nRig | 20 |
Exact Molecular Weight | 150.025 | nRing | 1 |
Solubility: LogS | -3.309 | nHRing | 0 |
Solubility: LogP | 2.134 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 16 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 10 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 6 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 7 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 20.7908 |
nHD | 1 | BPOL | 8.47924 |
QED | 0.46 |
Synth | 5.2 |
Natural Product Likeliness | 3.565 |
NR-PPAR-gamma | 0.115 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.04 |
Pgp-sub | 0 |
HIA | 0.429 |
CACO-2 | -4.761 |
MDCK | 0.0000152 |
BBB | 0.482 |
PPB | 0.837108 |
VDSS | 1.591 |
FU | 0.124573 |
CYP1A2-inh | 0.052 |
CYP1A2-sub | 0.681 |
CYP2c19-inh | 0.105 |
CYP2c19-sub | 0.37 |
CYP2c9-inh | 0.219 |
CYP2c9-sub | 0.058 |
CYP2d6-inh | 0.168 |
CYP2d6-sub | 0.101 |
CYP3a4-inh | 0.722 |
CYP3a4-sub | 0.205 |
CL | 13.694 |
T12 | 0.18 |
hERG | 0.031 |
Ames | 0.069 |
ROA | 0.871 |
SkinSen | 0.257 |
Carcinogencity | 0.072 |
EI | 0.013 |
Respiratory | 0.928 |
NR-Aromatase | 0.18 |
Antiviral | No |
Prediction | 0.884446 |