Chemoinformaics analysis of Helifolen-12-al
Molecular Weight | 202.341 | nRot | 1 |
Heavy Atom Molecular Weight | 180.165 | nRig | 23 |
Exact Molecular Weight | 202.172 | nRing | 5 |
Solubility: LogS | -3.102 | nHRing | 0 |
Solubility: LogP | -0.007 | No. of Aliphatic Rings | 5 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 5 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 15 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 6 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 22 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 15 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 39.7194 |
nHD | 0 | BPOL | 22.0706 |
QED | 0.254 |
Synth | 4.545 |
Natural Product Likeliness | 1.948 |
NR-PPAR-gamma | 0.938 |
Lipinski | Rejected |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.003 |
Pgp-sub | 0.965 |
HIA | 0.814 |
CACO-2 | -6.118 |
MDCK | 0.00002 |
BBB | 0.174 |
PPB | 0.892787 |
VDSS | 0.561 |
FU | 0.130141 |
CYP1A2-inh | 0.003 |
CYP1A2-sub | 0.744 |
CYP2c19-inh | 0.003 |
CYP2c19-sub | 0.916 |
CYP2c9-inh | 0.001 |
CYP2c9-sub | 0.397 |
CYP2d6-inh | 0.001 |
CYP2d6-sub | 0.243 |
CYP3a4-inh | 0.042 |
CYP3a4-sub | 0.78 |
CL | 2.473 |
T12 | 0.452 |
hERG | 0.09 |
Ames | 0.085 |
ROA | 0.076 |
SkinSen | 0.073 |
Carcinogencity | 0.019 |
EI | 0.008 |
Respiratory | 0.066 |
NR-Aromatase | 0.839 |
Antiviral | Yes |
Prediction | 0.864598 |