Chemoinformaics analysis of Cryptoresinol
Molecular Weight | 284.311 | nRot | 3 |
Heavy Atom Molecular Weight | 268.183 | nRig | 17 |
Exact Molecular Weight | 284.105 | nRing | 3 |
Solubility: LogS | -3.205 | nHRing | 1 |
Solubility: LogP | 2.703 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 37 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 21 | No. of Aromatic Carbocycles | 2 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 4 | APOL | 42.2667 |
nHD | 3 | BPOL | 17.7873 |
QED | 0.81 |
Synth | 3.044 |
Natural Product Likeliness | 0.792 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.006 |
Pgp-sub | 0.248 |
HIA | 0.007 |
CACO-2 | -4.621 |
MDCK | 0.00000787 |
BBB | 0.044 |
PPB | 0.922993 |
VDSS | 0.954 |
FU | 0.0904617 |
CYP1A2-inh | 0.911 |
CYP1A2-sub | 0.087 |
CYP2c19-inh | 0.654 |
CYP2c19-sub | 0.06 |
CYP2c9-inh | 0.808 |
CYP2c9-sub | 0.878 |
CYP2d6-inh | 0.58 |
CYP2d6-sub | 0.193 |
CYP3a4-inh | 0.915 |
CYP3a4-sub | 0.316 |
CL | 13.719 |
T12 | 0.91 |
hERG | 0.034 |
Ames | 0.484 |
ROA | 0.15 |
SkinSen | 0.945 |
Carcinogencity | 0.817 |
EI | 0.903 |
Respiratory | 0.453 |
NR-Aromatase | 0.327 |
Antiviral | Yes |
Prediction | 0.715763 |