Chemoinformaics analysis of CYCASIN
Molecular Weight | 252.223 | nRot | 4 |
Heavy Atom Molecular Weight | 236.095 | nRig | 7 |
Exact Molecular Weight | 252.096 | nRing | 1 |
Solubility: LogS | -0.138 | nHRing | 1 |
Solubility: LogP | -2.19 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 33 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 17 | No. of Aromatic Carbocycles | 0 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 16 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 8 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 8 | APOL | 31.8427 |
nHD | 4 | BPOL | 20.9613 |
QED | 0.243 |
Synth | 4.464 |
Natural Product Likeliness | 1.77 |
NR-PPAR-gamma | 0.003 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.171 |
HIA | 0.914 |
CACO-2 | -5.656 |
MDCK | 0.00116614 |
BBB | 0.577 |
PPB | 0.113186 |
VDSS | 0.395 |
FU | 0.841696 |
CYP1A2-inh | 0.005 |
CYP1A2-sub | 0.101 |
CYP2c19-inh | 0.014 |
CYP2c19-sub | 0.171 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.077 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.142 |
CYP3a4-inh | 0.003 |
CYP3a4-sub | 0.01 |
CL | 1.506 |
T12 | 0.631 |
hERG | 0.006 |
Ames | 0.184 |
ROA | 0.874 |
SkinSen | 0.029 |
Carcinogencity | 0.576 |
EI | 0.022 |
Respiratory | 0.813 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.628539 |