Chemoinformaics analysis of Maytenfolic acid
Molecular Weight | 472.71 | nRot | 1 |
Heavy Atom Molecular Weight | 424.326 | nRig | 27 |
Exact Molecular Weight | 472.355 | nRing | 5 |
Solubility: LogS | -3.999 | nHRing | 0 |
Solubility: LogP | 4.886 | No. of Aliphatic Rings | 5 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 3 | APOL | 85.3141 |
nHD | 3 | BPOL | 49.0219 |
QED | 0.397 |
Synth | 4.865 |
Natural Product Likeliness | 3.06 |
NR-PPAR-gamma | 0.963 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.005 |
Pgp-sub | 0.001 |
HIA | 0.024 |
CACO-2 | -5.325 |
MDCK | 0.0000169 |
BBB | 0.97 |
PPB | 0.947688 |
VDSS | 0.821 |
FU | 0.0487211 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.281 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.924 |
CYP2c9-inh | 0.112 |
CYP2c9-sub | 0.451 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.184 |
CYP3a4-inh | 0.113 |
CYP3a4-sub | 0.234 |
CL | 3.25 |
T12 | 0.037 |
hERG | 0.001 |
Ames | 0.029 |
ROA | 0.081 |
SkinSen | 0.01 |
Carcinogencity | 0.027 |
EI | 0.085 |
Respiratory | 0.967 |
NR-Aromatase | 0.715 |
Antiviral | No |
Prediction | 0.648565 |