Chemoinformaics analysis of CRYPTOPINE
Molecular Weight | 369.417 | nRot | 2 |
Heavy Atom Molecular Weight | 346.233 | nRig | 25 |
Exact Molecular Weight | 369.158 | nRing | 4 |
Solubility: LogS | -4.125 | nHRing | 2 |
Solubility: LogP | 2.86 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 50 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 27 | No. of Aromatic Carbocycles | 2 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 23 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 21 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 1 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 6 | APOL | 55.5162 |
nHD | 0 | BPOL | 32.5958 |
QED | 0.811 |
Synth | 3.03 |
Natural Product Likeliness | 0.757 |
NR-PPAR-gamma | 0.011 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.03 |
Pgp-sub | 0.201 |
HIA | 0.002 |
CACO-2 | -4.892 |
MDCK | 0.000025 |
BBB | 0.994 |
PPB | 0.825486 |
VDSS | 2.005 |
FU | 0.0847847 |
CYP1A2-inh | 0.822 |
CYP1A2-sub | 0.933 |
CYP2c19-inh | 0.558 |
CYP2c19-sub | 0.936 |
CYP2c9-inh | 0.032 |
CYP2c9-sub | 0.818 |
CYP2d6-inh | 0.963 |
CYP2d6-sub | 0.924 |
CYP3a4-inh | 0.944 |
CYP3a4-sub | 0.911 |
CL | 14.039 |
T12 | 0.446 |
hERG | 0.473 |
Ames | 0.09 |
ROA | 0.505 |
SkinSen | 0.171 |
Carcinogencity | 0.555 |
EI | 0.008 |
Respiratory | 0.943 |
NR-Aromatase | 0.202 |
Antiviral | No |
Prediction | 0.639063 |