Chemoinformaics analysis of macrocarpal-d
Molecular Weight | 410.463 | nRot | 5 |
Heavy Atom Molecular Weight | 380.223 | nRig | 22 |
Exact Molecular Weight | 410.194 | nRing | 3 |
Solubility: LogS | -2.32 | nHRing | 1 |
Solubility: LogP | 1.602 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 59 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 1 |
nHetero | 8 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | 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 | 6 |
No. of Oxygen atom | 8 | No. of Arom Bond | 6 |
nHA | 8 | APOL | 61.4898 |
nHD | 5 | BPOL | 34.4362 |
QED | 0.695 |
Synth | 5.194 |
Natural Product Likeliness | 2.3 |
NR-PPAR-gamma | 0.005 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.611 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.741 |
MDCK | 0.0000313 |
BBB | 0.986 |
PPB | 0.473686 |
VDSS | 1.251 |
FU | 0.473628 |
CYP1A2-inh | 0.023 |
CYP1A2-sub | 0.699 |
CYP2c19-inh | 0.595 |
CYP2c19-sub | 0.866 |
CYP2c9-inh | 0.229 |
CYP2c9-sub | 0.114 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.216 |
CYP3a4-inh | 0.559 |
CYP3a4-sub | 0.574 |
CL | 15.015 |
T12 | 0.318 |
hERG | 0.046 |
Ames | 0.01 |
ROA | 0.456 |
SkinSen | 0.316 |
Carcinogencity | 0.445 |
EI | 0.012 |
Respiratory | 0.535 |
NR-Aromatase | 0.09 |
Antiviral | No |
Prediction | 0.533042 |