Chemoinformaics analysis of (2S,13BS)-2,12-DIMETHOXY-2,3,5,6,8,9-HEXAHYDRO-1H-INDOLO[7A,1-A]ISOQUINOLINE
Molecular Weight | 285.387 | nRot | 2 |
Heavy Atom Molecular Weight | 262.203 | nRig | 20 |
Exact Molecular Weight | 285.173 | nRing | 4 |
Solubility: LogS | -3.059 | nHRing | 2 |
Solubility: LogP | 3.2 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 1 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 18 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 3 | APOL | 48.1002 |
nHD | 0 | BPOL | 28.2558 |
QED | 0.78 |
Synth | 4.113 |
Natural Product Likeliness | 1.806 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.994 |
Pgp-sub | 0.022 |
HIA | 0.003 |
CACO-2 | -4.482 |
MDCK | 0.0000175 |
BBB | 0.998 |
PPB | 0.714564 |
VDSS | 2.023 |
FU | 0.228342 |
CYP1A2-inh | 0.031 |
CYP1A2-sub | 0.822 |
CYP2c19-inh | 0.198 |
CYP2c19-sub | 0.967 |
CYP2c9-inh | 0.083 |
CYP2c9-sub | 0.355 |
CYP2d6-inh | 0.786 |
CYP2d6-sub | 0.892 |
CYP3a4-inh | 0.565 |
CYP3a4-sub | 0.922 |
CL | 13.688 |
T12 | 0.208 |
hERG | 0.1 |
Ames | 0.642 |
ROA | 0.524 |
SkinSen | 0.03 |
Carcinogencity | 0.937 |
EI | 0.015 |
Respiratory | 0.855 |
NR-Aromatase | 0.085 |
Antiviral | No |
Prediction | 0.671349 |