Chemoinformaics analysis of (2R,3R,11BS)-3-ETHYL-2-(2-HYDROXYETHYL)-9,10-DIMETHOXY-2,3,4,6,7,11B-HEXAHYDRO-1H-BENZO[A]QUINOLIZIN-8-OL
Molecular Weight | 335.444 | nRot | 5 |
Heavy Atom Molecular Weight | 306.212 | nRig | 0 |
Exact Molecular Weight | 335.21 | nRing | 3 |
Solubility: LogS | -8.407 | nHRing | 2 |
Solubility: LogP | 15.923 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 29 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 19 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 5 | APOL | 55.375 |
nHD | 2 | BPOL | 34.275 |
QED | 0.082 |
Synth | 1.151 |
Natural Product Likeliness | 0.07 |
NR-PPAR-gamma | 0.031 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.004 |
CACO-2 | -5.649 |
MDCK | 0.00000114 |
BBB | 0.001 |
PPB | 1.0477 |
VDSS | 6.195 |
FU | 0.00455008 |
CYP1A2-inh | 0.015 |
CYP1A2-sub | 0.1 |
CYP2c19-inh | 0.073 |
CYP2c19-sub | 0.047 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.985 |
CYP2d6-inh | 0.009 |
CYP2d6-sub | 0.007 |
CYP3a4-inh | 0.089 |
CYP3a4-sub | 0.006 |
CL | 4.115 |
T12 | 0.002 |
hERG | 0.553 |
Ames | 0.01 |
ROA | 0.007 |
SkinSen | 0.987 |
Carcinogencity | 0.009 |
EI | 0.921 |
Respiratory | 0.102 |
NR-Aromatase | 0.047 |
Antiviral | No |
Prediction | 0.558164 |