Chemoinformaics analysis of CITROPTEN
Molecular Weight | 206.197 | nRot | 2 |
Heavy Atom Molecular Weight | 196.117 | nRig | 12 |
Exact Molecular Weight | 206.058 | nRing | 2 |
Solubility: LogS | -2.514 | nHRing | 1 |
Solubility: LogP | 1.908 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 25 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 10 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 11 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 4 | No. of Arom Bond | 11 |
nHA | 4 | APOL | 28.2459 |
nHD | 0 | BPOL | 16.1081 |
QED | 0.703 |
Synth | 1.939 |
Natural Product Likeliness | 0.573 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.058 |
Pgp-sub | 0.016 |
HIA | 0.005 |
CACO-2 | -4.71 |
MDCK | 0.0000352 |
BBB | 0.423 |
PPB | 0.750377 |
VDSS | 0.908 |
FU | 0.209093 |
CYP1A2-inh | 0.982 |
CYP1A2-sub | 0.964 |
CYP2c19-inh | 0.534 |
CYP2c19-sub | 0.735 |
CYP2c9-inh | 0.062 |
CYP2c9-sub | 0.893 |
CYP2d6-inh | 0.665 |
CYP2d6-sub | 0.924 |
CYP3a4-inh | 0.301 |
CYP3a4-sub | 0.444 |
CL | 11.086 |
T12 | 0.692 |
hERG | 0.212 |
Ames | 0.172 |
ROA | 0.103 |
SkinSen | 0.336 |
Carcinogencity | 0.3 |
EI | 0.977 |
Respiratory | 0.159 |
NR-Aromatase | 0.06 |
Antiviral | No |
Prediction | 0.687709 |