Chemoinformaics analysis of Cryptanoside A
Molecular Weight | 246.394 | nRot | 9 |
Heavy Atom Molecular Weight | 220.186 | nRig | 21 |
Exact Molecular Weight | 246.198 | nRing | 0 |
Solubility: LogS | -6.75 | nHRing | 0 |
Solubility: LogP | 7.705 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | 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 | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 46.5286 |
nHD | 1 | BPOL | 26.0834 |
QED | 0.423 |
Synth | 4.777 |
Natural Product Likeliness | 2.61 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0.039 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.699 |
MDCK | 0.00000755 |
BBB | 0.896 |
PPB | 0.988503 |
VDSS | 5.317 |
FU | 0.00966166 |
CYP1A2-inh | 0.07 |
CYP1A2-sub | 0.354 |
CYP2c19-inh | 0.085 |
CYP2c19-sub | 0.74 |
CYP2c9-inh | 0.124 |
CYP2c9-sub | 0.144 |
CYP2d6-inh | 0.017 |
CYP2d6-sub | 0.6 |
CYP3a4-inh | 0.351 |
CYP3a4-sub | 0.38 |
CL | 15.592 |
T12 | 0.01 |
hERG | 0.025 |
Ames | 0.021 |
ROA | 0.068 |
SkinSen | 0.038 |
Carcinogencity | 0.024 |
EI | 0.01 |
Respiratory | 0.858 |
NR-Aromatase | 0.013 |
Antiviral | Yes |
Prediction | 0.77895 |