Chemoinformaics analysis of Dehydrocarpines
Molecular Weight | 476.702 | nRot | 0 |
Heavy Atom Molecular Weight | 428.318 | nRig | 34 |
Exact Molecular Weight | 476.361 | nRing | 6 |
Solubility: LogS | -5.509 | nHRing | 6 |
Solubility: LogP | 5.167 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 1 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 82 | No. of Aliphatic Hetero Cycles | 6 |
No. of Heavy Atom | 34 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 4 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 48 | No. of Saturated Hetero Cycles | 3 |
No. of Carbon atom | 28 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 2 | No. of Arom Atom | 0 |
No. of Oxygen atom | 4 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 84.1741 |
nHD | 1 | BPOL | 55.0719 |
QED | 0.431 |
Synth | 5.935 |
Natural Product Likeliness | 1.022 |
NR-PPAR-gamma | 0.141 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.324 |
Pgp-sub | 0.38 |
HIA | 0.168 |
CACO-2 | -4.854 |
MDCK | 0.0000384 |
BBB | 0.021 |
PPB | 0.94991 |
VDSS | 0.971 |
FU | 0.0267006 |
CYP1A2-inh | 0.049 |
CYP1A2-sub | 0.474 |
CYP2c19-inh | 0.234 |
CYP2c19-sub | 0.086 |
CYP2c9-inh | 0.119 |
CYP2c9-sub | 0.402 |
CYP2d6-inh | 0.962 |
CYP2d6-sub | 0.876 |
CYP3a4-inh | 0.921 |
CYP3a4-sub | 0.4 |
CL | 2.708 |
T12 | 0.157 |
hERG | 0.81 |
Ames | 0.015 |
ROA | 0.027 |
SkinSen | 0.944 |
Carcinogencity | 0.046 |
EI | 0.007 |
Respiratory | 0.933 |
NR-Aromatase | 0.867 |
Antiviral | Yes |
Prediction | 0.713494 |