Chemoinformaics analysis of Neohydnocarpin
Molecular Weight | 464.426 | nRot | 3 |
Heavy Atom Molecular Weight | 444.266 | nRig | 27 |
Exact Molecular Weight | 464.111 | nRing | 5 |
Solubility: LogS | -5.43 | nHRing | 1 |
Solubility: LogP | 2.609 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 4 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 3 |
nHetero | 9 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 20 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 22 |
No. of Oxygen atom | 9 | No. of Arom Bond | 23 |
nHA | 9 | APOL | 62.3039 |
nHD | 6 | BPOL | 24.4041 |
QED | 0.224 |
Synth | 3.537 |
Natural Product Likeliness | 1.322 |
NR-PPAR-gamma | 0.753 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.021 |
Pgp-sub | 0.023 |
HIA | 0.865 |
CACO-2 | -6.314 |
MDCK | 0.00000469 |
BBB | 0.004 |
PPB | 0.924287 |
VDSS | 0.557 |
FU | 0.0928804 |
CYP1A2-inh | 0.578 |
CYP1A2-sub | 0.384 |
CYP2c19-inh | 0.034 |
CYP2c19-sub | 0.052 |
CYP2c9-inh | 0.424 |
CYP2c9-sub | 0.548 |
CYP2d6-inh | 0.027 |
CYP2d6-sub | 0.234 |
CYP3a4-inh | 0.101 |
CYP3a4-sub | 0.312 |
CL | 6.117 |
T12 | 0.882 |
hERG | 0.082 |
Ames | 0.614 |
ROA | 0.313 |
SkinSen | 0.944 |
Carcinogencity | 0.031 |
EI | 0.849 |
Respiratory | 0.242 |
NR-Aromatase | 0.887 |
Antiviral | Yes |
Prediction | 0.708969 |