Chemoinformaics analysis of Cryptolepine
Molecular Weight | 232.286 | nRot | 0 |
Heavy Atom Molecular Weight | 220.19 | nRig | 20 |
Exact Molecular Weight | 232.1 | nRing | 4 |
Solubility: LogS | -6.067 | nHRing | 2 |
Solubility: LogP | 4.426 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 30 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 2 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 12 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 16 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 17 |
No. of Oxygen atom | 0 | No. of Arom Bond | 19 |
nHA | 2 | APOL | 36.9215 |
nHD | 0 | BPOL | 14.8885 |
QED | 0.45 |
Synth | 1.997 |
Natural Product Likeliness | -0.385 |
NR-PPAR-gamma | 0.013 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.037 |
Pgp-sub | 0.029 |
HIA | 0.004 |
CACO-2 | -4.789 |
MDCK | 0.0000221 |
BBB | 0.926 |
PPB | 0.97329 |
VDSS | 1.093 |
FU | 0.0111462 |
CYP1A2-inh | 0.991 |
CYP1A2-sub | 0.507 |
CYP2c19-inh | 0.662 |
CYP2c19-sub | 0.129 |
CYP2c9-inh | 0.457 |
CYP2c9-sub | 0.789 |
CYP2d6-inh | 0.169 |
CYP2d6-sub | 0.885 |
CYP3a4-inh | 0.209 |
CYP3a4-sub | 0.199 |
CL | 6.066 |
T12 | 0.132 |
hERG | 0.044 |
Ames | 0.917 |
ROA | 0.291 |
SkinSen | 0.151 |
Carcinogencity | 0.84 |
EI | 0.978 |
Respiratory | 0.354 |
NR-Aromatase | 0.058 |
Antiviral | No |
Prediction | 0.596896 |