Chemoinformaics analysis of Isopiline
Molecular Weight | 297.354 | nRot | 2 |
Heavy Atom Molecular Weight | 278.202 | nRig | 20 |
Exact Molecular Weight | 297.137 | nRing | 4 |
Solubility: LogS | -1.722 | nHRing | 1 |
Solubility: LogP | 2.52 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 41 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 19 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 3 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 46.2351 |
nHD | 2 | BPOL | 23.1029 |
QED | 0.895 |
Synth | 3.111 |
Natural Product Likeliness | 1.747 |
NR-PPAR-gamma | 0.202 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.764 |
HIA | 0.004 |
CACO-2 | -4.955 |
MDCK | 0.0000198 |
BBB | 0.983 |
PPB | 0.887009 |
VDSS | 1.88 |
FU | 0.103152 |
CYP1A2-inh | 0.496 |
CYP1A2-sub | 0.897 |
CYP2c19-inh | 0.07 |
CYP2c19-sub | 0.852 |
CYP2c9-inh | 0.008 |
CYP2c9-sub | 0.749 |
CYP2d6-inh | 0.258 |
CYP2d6-sub | 0.888 |
CYP3a4-inh | 0.096 |
CYP3a4-sub | 0.868 |
CL | 2.792 |
T12 | 0.207 |
hERG | 0.477 |
Ames | 0.281 |
ROA | 0.804 |
SkinSen | 0.439 |
Carcinogencity | 0.038 |
EI | 0.01 |
Respiratory | 0.889 |
NR-Aromatase | 0.731 |
Antiviral | Yes |
Prediction | 0.802061 |