Chemoinformaics analysis of BETA-CITRAURIN
Molecular Weight | 432.648 | nRot | 9 |
Heavy Atom Molecular Weight | 392.328 | nRig | 15 |
Exact Molecular Weight | 432.303 | nRing | 1 |
Solubility: LogS | -6.568 | nHRing | 0 |
Solubility: LogP | 7.263 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 72 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 40 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 78.3757 |
nHD | 1 | BPOL | 40.9963 |
QED | 0.23 |
Synth | 4.201 |
Natural Product Likeliness | 1.936 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.983 |
Pgp-sub | 0.829 |
HIA | 0.136 |
CACO-2 | -5.172 |
MDCK | 0.0000255 |
BBB | 0.015 |
PPB | 0.972245 |
VDSS | 3.448 |
FU | 0.0367078 |
CYP1A2-inh | 0.1 |
CYP1A2-sub | 0.804 |
CYP2c19-inh | 0.067 |
CYP2c19-sub | 0.965 |
CYP2c9-inh | 0.035 |
CYP2c9-sub | 0.556 |
CYP2d6-inh | 0.472 |
CYP2d6-sub | 0.965 |
CYP3a4-inh | 0.005 |
CYP3a4-sub | 0.852 |
CL | 0.403 |
T12 | 0.551 |
hERG | 0.605 |
Ames | 0.673 |
ROA | 0.281 |
SkinSen | 0.982 |
Carcinogencity | 0.102 |
EI | 0.116 |
Respiratory | 0.75 |
NR-Aromatase | 0.107 |
Antiviral | No |
Prediction | 0.523263 |