Chemoinformaics analysis of Isocinchophyllamine
Molecular Weight | 496.655 | nRot | 5 |
Heavy Atom Molecular Weight | 460.367 | nRig | 36 |
Exact Molecular Weight | 496.284 | nRing | 7 |
Solubility: LogS | -3.784 | nHRing | 5 |
Solubility: LogP | 5.242 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 2 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 73 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 37 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 36 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 31 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 4 | No. of Arom Atom | 18 |
No. of Oxygen atom | 2 | No. of Arom Bond | 20 |
nHA | 4 | APOL | 81.7785 |
nHD | 3 | BPOL | 43.0075 |
QED | 0.312 |
Synth | 4.211 |
Natural Product Likeliness | 0.938 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 1 |
Pgp-sub | 0.996 |
HIA | 0.009 |
CACO-2 | -5.531 |
MDCK | 0.0000079 |
BBB | 0.819 |
PPB | 0.948398 |
VDSS | 2.182 |
FU | 0.081401 |
CYP1A2-inh | 0.408 |
CYP1A2-sub | 0.971 |
CYP2c19-inh | 0.366 |
CYP2c19-sub | 0.879 |
CYP2c9-inh | 0.056 |
CYP2c9-sub | 0.364 |
CYP2d6-inh | 0.863 |
CYP2d6-sub | 0.96 |
CYP3a4-inh | 0.376 |
CYP3a4-sub | 0.92 |
CL | 4.053 |
T12 | 0.139 |
hERG | 0.982 |
Ames | 0.833 |
ROA | 0.979 |
SkinSen | 0.718 |
Carcinogencity | 0.534 |
EI | 0.01 |
Respiratory | 0.986 |
NR-Aromatase | 0.556 |
Antiviral | Yes |
Prediction | 0.703232 |