Chemoinformaics analysis of 3-carbomethoxy-2-hydroxy-7-methoxycarbazole
Molecular Weight | 271.272 | nRot | 2 |
Heavy Atom Molecular Weight | 258.168 | nRig | 16 |
Exact Molecular Weight | 271.084 | nRing | 3 |
Solubility: LogS | -4.506 | nHRing | 1 |
Solubility: LogP | 3.819 | 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 | 20 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 13 | 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 | 4 | No. of Arom Bond | 15 |
nHA | 4 | APOL | 38.0263 |
nHD | 2 | BPOL | 17.9517 |
QED | 0.703 |
Synth | 2.123 |
Natural Product Likeliness | 0.307 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.013 |
Pgp-sub | 0.002 |
HIA | 0.01 |
CACO-2 | -5.02 |
MDCK | 0.0000114 |
BBB | 0.326 |
PPB | 0.943291 |
VDSS | 0.588 |
FU | 0.0817773 |
CYP1A2-inh | 0.984 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.767 |
CYP2c19-sub | 0.127 |
CYP2c9-inh | 0.506 |
CYP2c9-sub | 0.94 |
CYP2d6-inh | 0.705 |
CYP2d6-sub | 0.915 |
CYP3a4-inh | 0.638 |
CYP3a4-sub | 0.145 |
CL | 7.492 |
T12 | 0.524 |
hERG | 0.061 |
Ames | 0.737 |
ROA | 0.168 |
SkinSen | 0.633 |
Carcinogencity | 0.081 |
EI | 0.902 |
Respiratory | 0.831 |
NR-Aromatase | 0.294 |
Antiviral | Yes |
Prediction | 0.737322 |