Chemoinformaics analysis of 12-Chlorotabersonine
Molecular Weight | 370.88 | nRot | 2 |
Heavy Atom Molecular Weight | 347.696 | nRig | 0 |
Exact Molecular Weight | 370.145 | nRing | 5 |
Solubility: LogS | -7.693 | nHRing | 3 |
Solubility: LogP | 11.607 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 49 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 1 |
nHetero | 5 | 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 | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 56.3902 |
nHD | 1 | BPOL | 28.4678 |
QED | 0.183 |
Synth | 1.061 |
Natural Product Likeliness | 0.102 |
NR-PPAR-gamma | 0.062 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.003 |
CACO-2 | -5.169 |
MDCK | 0.00000464 |
BBB | 0.011 |
PPB | 0.990934 |
VDSS | 4.766 |
FU | 0.0104766 |
CYP1A2-inh | 0.059 |
CYP1A2-sub | 0.146 |
CYP2c19-inh | 0.151 |
CYP2c19-sub | 0.057 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.968 |
CYP2d6-inh | 0.115 |
CYP2d6-sub | 0.025 |
CYP3a4-inh | 0.157 |
CYP3a4-sub | 0.019 |
CL | 4.412 |
T12 | 0.015 |
hERG | 0.409 |
Ames | 0.008 |
ROA | 0.018 |
SkinSen | 0.972 |
Carcinogencity | 0.02 |
EI | 0.928 |
Respiratory | 0.293 |
NR-Aromatase | 0.082 |
Antiviral | No |
Prediction | 0.582299 |