Chemoinformaics analysis of Cryptodorine
Molecular Weight | 309.321 | nRot | 0 |
Heavy Atom Molecular Weight | 294.201 | nRig | 28 |
Exact Molecular Weight | 309.1 | nRing | 6 |
Solubility: LogS | -3.363 | nHRing | 3 |
Solubility: LogP | 3.076 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 38 | No. of Aliphatic Hetero Cycles | 3 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 15 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 4 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 44.3699 |
nHD | 1 | BPOL | 22.5621 |
QED | 0.81 |
Synth | 3.361 |
Natural Product Likeliness | 1.721 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.022 |
Pgp-sub | 0.187 |
HIA | 0.001 |
CACO-2 | -5.137 |
MDCK | 0.0000195 |
BBB | 0.815 |
PPB | 0.937407 |
VDSS | 1.727 |
FU | 0.0346398 |
CYP1A2-inh | 0.918 |
CYP1A2-sub | 0.162 |
CYP2c19-inh | 0.86 |
CYP2c19-sub | 0.511 |
CYP2c9-inh | 0.019 |
CYP2c9-sub | 0.657 |
CYP2d6-inh | 0.907 |
CYP2d6-sub | 0.927 |
CYP3a4-inh | 0.853 |
CYP3a4-sub | 0.644 |
CL | 15.282 |
T12 | 0.155 |
hERG | 0.718 |
Ames | 0.741 |
ROA | 0.455 |
SkinSen | 0.255 |
Carcinogencity | 0.866 |
EI | 0.008 |
Respiratory | 0.883 |
NR-Aromatase | 0.089 |
Antiviral | Yes |
Prediction | 0.793463 |