Chemoinformaics analysis of ARCTINOL-B
Molecular Weight | 264.371 | nRot | 3 |
Heavy Atom Molecular Weight | 252.275 | nRig | 11 |
Exact Molecular Weight | 264.028 | nRing | 2 |
Solubility: LogS | -3.754 | nHRing | 2 |
Solubility: LogP | 3.559 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 29 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 2 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 13 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 10 |
No. of Oxygen atom | 2 | No. of Arom Bond | 10 |
nHA | 4 | APOL | 37.1155 |
nHD | 2 | BPOL | 16.9585 |
QED | 0.837 |
Synth | 3.515 |
Natural Product Likeliness | 1.408 |
NR-PPAR-gamma | 0.971 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.003 |
HIA | 0.017 |
CACO-2 | -4.473 |
MDCK | 0.0000136 |
BBB | 0.007 |
PPB | 0.992266 |
VDSS | 1.164 |
FU | 0.0152798 |
CYP1A2-inh | 0.966 |
CYP1A2-sub | 0.439 |
CYP2c19-inh | 0.915 |
CYP2c19-sub | 0.338 |
CYP2c9-inh | 0.913 |
CYP2c9-sub | 0.849 |
CYP2d6-inh | 0.141 |
CYP2d6-sub | 0.622 |
CYP3a4-inh | 0.612 |
CYP3a4-sub | 0.532 |
CL | 1.752 |
T12 | 0.018 |
hERG | 0.006 |
Ames | 0.124 |
ROA | 0.123 |
SkinSen | 0.151 |
Carcinogencity | 0.748 |
EI | 0.274 |
Respiratory | 0.637 |
NR-Aromatase | 0.844 |
Antiviral | No |
Prediction | 0.753888 |