Chemoinformaics analysis of nectandrin A
Molecular Weight | 358.434 | nRot | 5 |
Heavy Atom Molecular Weight | 332.226 | nRig | 17 |
Exact Molecular Weight | 358.178 | nRing | 3 |
Solubility: LogS | -5.011 | nHRing | 1 |
Solubility: LogP | 4.273 | No. of Aliphatic Rings | 1 |
Acid Count | 0 | No. of Aromatic Rings | 2 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 26 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 21 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 12 |
No. of Oxygen atom | 5 | No. of Arom Bond | 12 |
nHA | 5 | APOL | 56.4166 |
nHD | 1 | BPOL | 33.0274 |
QED | 0.853 |
Synth | 3.309 |
Natural Product Likeliness | 0.967 |
NR-PPAR-gamma | 0.027 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.694 |
Pgp-sub | 0.017 |
HIA | 0.004 |
CACO-2 | -4.704 |
MDCK | 0.0000409 |
BBB | 0.109 |
PPB | 0.928507 |
VDSS | 0.852 |
FU | 0.0493556 |
CYP1A2-inh | 0.067 |
CYP1A2-sub | 0.955 |
CYP2c19-inh | 0.812 |
CYP2c19-sub | 0.903 |
CYP2c9-inh | 0.859 |
CYP2c9-sub | 0.879 |
CYP2d6-inh | 0.338 |
CYP2d6-sub | 0.918 |
CYP3a4-inh | 0.861 |
CYP3a4-sub | 0.803 |
CL | 10.273 |
T12 | 0.428 |
hERG | 0.134 |
Ames | 0.17 |
ROA | 0.095 |
SkinSen | 0.624 |
Carcinogencity | 0.108 |
EI | 0.207 |
Respiratory | 0.337 |
NR-Aromatase | 0.498 |
Antiviral | No |
Prediction | 0.643873 |