Chemoinformaics analysis of 3-Isopropoxyaniline
Molecular Weight | 151.209 | nRot | 2 |
Heavy Atom Molecular Weight | 138.105 | nRig | 6 |
Exact Molecular Weight | 151.1 | nRing | 1 |
Solubility: LogS | -1.588 | nHRing | 0 |
Solubility: LogP | 1.819 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 24 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 11 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 9 | 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 | 25.6003 |
nHD | 1 | BPOL | 14.2077 |
QED | 0.656 |
Synth | 1.727 |
Natural Product Likeliness | -1.164 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.001 |
Pgp-sub | 0.678 |
HIA | 0.003 |
CACO-2 | -4.35 |
MDCK | 0.0000249 |
BBB | 0.899 |
PPB | 0.821589 |
VDSS | 2.056 |
FU | 0.22043 |
CYP1A2-inh | 0.971 |
CYP1A2-sub | 0.437 |
CYP2c19-inh | 0.953 |
CYP2c19-sub | 0.778 |
CYP2c9-inh | 0.735 |
CYP2c9-sub | 0.701 |
CYP2d6-inh | 0.256 |
CYP2d6-sub | 0.702 |
CYP3a4-inh | 0.182 |
CYP3a4-sub | 0.237 |
CL | 10.103 |
T12 | 0.288 |
hERG | 0.036 |
Ames | 0.796 |
ROA | 0.122 |
SkinSen | 0.243 |
Carcinogencity | 0.756 |
EI | 0.979 |
Respiratory | 0.747 |
NR-Aromatase | 0.017 |
Antiviral | No |
Prediction | 0.905573 |