Chemoinformaics analysis of 2,6-Dimethoxy-3-methyl-9H-carbazole
Molecular Weight | 241.29 | nRot | 2 |
Heavy Atom Molecular Weight | 226.17 | nRig | 16 |
Exact Molecular Weight | 241.11 | nRing | 3 |
Solubility: LogS | -5.1 | nHRing | 1 |
Solubility: LogP | 8.999 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 13 |
No. of Oxygen atom | 2 | No. of Arom Bond | 15 |
nHA | 2 | APOL | 37.7559 |
nHD | 1 | BPOL | 19.0901 |
QED | 0.108 |
Synth | 4.372 |
Natural Product Likeliness | 1.365 |
NR-PPAR-gamma | 0.986 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.009 |
Pgp-sub | 0.003 |
HIA | 0.008 |
CACO-2 | -5.141 |
MDCK | 0.0000142 |
BBB | 0.005 |
PPB | 0.954711 |
VDSS | 1.306 |
FU | 0.0126372 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.326 |
CYP2c19-inh | 0.066 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.044 |
CYP2c9-sub | 0.949 |
CYP2d6-inh | 0.032 |
CYP2d6-sub | 0.763 |
CYP3a4-inh | 0.193 |
CYP3a4-sub | 0.032 |
CL | 7.238 |
T12 | 0.076 |
hERG | 0.04 |
Ames | 0.027 |
ROA | 0.307 |
SkinSen | 0.954 |
Carcinogencity | 0.032 |
EI | 0.011 |
Respiratory | 0.825 |
NR-Aromatase | 0.894 |
Antiviral | Yes |
Prediction | 0.725972 |