Chemoinformaics analysis of Ancistrocline
Molecular Weight | 421.537 | nRot | 4 |
Heavy Atom Molecular Weight | 390.289 | nRig | 22 |
Exact Molecular Weight | 421.225 | nRing | 4 |
Solubility: LogS | -5.78 | nHRing | 1 |
Solubility: LogP | 5.371 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 62 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 3 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 31 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 26 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 16 |
No. of Oxygen atom | 4 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 68.3986 |
nHD | 1 | BPOL | 38.0174 |
QED | 0.604 |
Synth | 3.555 |
Natural Product Likeliness | 1.486 |
NR-PPAR-gamma | 0.012 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.981 |
Pgp-sub | 0.979 |
HIA | 0.014 |
CACO-2 | -4.873 |
MDCK | 0.0000272 |
BBB | 0.278 |
PPB | 0.884833 |
VDSS | 0.76 |
FU | 0.0419777 |
CYP1A2-inh | 0.361 |
CYP1A2-sub | 0.982 |
CYP2c19-inh | 0.213 |
CYP2c19-sub | 0.93 |
CYP2c9-inh | 0.07 |
CYP2c9-sub | 0.885 |
CYP2d6-inh | 0.601 |
CYP2d6-sub | 0.934 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.932 |
CL | 6.709 |
T12 | 0.135 |
hERG | 0.751 |
Ames | 0.429 |
ROA | 0.886 |
SkinSen | 0.136 |
Carcinogencity | 0.035 |
EI | 0.009 |
Respiratory | 0.899 |
NR-Aromatase | 0.014 |
Antiviral | Yes |
Prediction | 0.766009 |