Chemoinformaics analysis of Curculigine C
Molecular Weight | 535.757 | nRot | 6 |
Heavy Atom Molecular Weight | 510.557 | nRig | 6 |
Exact Molecular Weight | 534.046 | nRing | 3 |
Solubility: LogS | -1.317 | nHRing | 2 |
Solubility: LogP | 1.198 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 58 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 1 |
nHetero | 14 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 25 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 19 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 11 | No. of Arom Bond | 6 |
nHA | 11 | APOL | 63.7618 |
nHD | 6 | BPOL | 35.2902 |
QED | 0.504 |
Synth | 2.482 |
Natural Product Likeliness | -2.151 |
NR-PPAR-gamma | 0.026 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0 |
HIA | 0.052 |
CACO-2 | -4.156 |
MDCK | 0.0000625 |
BBB | 0.516 |
PPB | 0.675158 |
VDSS | 0.989 |
FU | 0.298178 |
CYP1A2-inh | 0.93 |
CYP1A2-sub | 0.471 |
CYP2c19-inh | 0.527 |
CYP2c19-sub | 0.271 |
CYP2c9-inh | 0.061 |
CYP2c9-sub | 0.558 |
CYP2d6-inh | 0.232 |
CYP2d6-sub | 0.774 |
CYP3a4-inh | 0.018 |
CYP3a4-sub | 0.266 |
CL | 5.945 |
T12 | 0.657 |
hERG | 0.012 |
Ames | 0.626 |
ROA | 0.034 |
SkinSen | 0.377 |
Carcinogencity | 0.072 |
EI | 0.996 |
Respiratory | 0.978 |
NR-Aromatase | 0.008 |
Antiviral | Yes |
Prediction | 0.683643 |