Chemoinformaics analysis of Dehydroabietinol acetate
Molecular Weight | 328.496 | nRot | 3 |
Heavy Atom Molecular Weight | 296.24 | nRig | 17 |
Exact Molecular Weight | 328.24 | nRing | 3 |
Solubility: LogS | -6.292 | nHRing | 0 |
Solubility: LogP | 5.765 | No. of Aliphatic Rings | 2 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 2 |
Atoms Count | 56 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 24 | No. of Aromatic Carbocycles | 1 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 22 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 2 | No. of Arom Bond | 6 |
nHA | 2 | APOL | 59.6814 |
nHD | 0 | BPOL | 34.7066 |
QED | 0.696 |
Synth | 3.561 |
Natural Product Likeliness | 1.978 |
NR-PPAR-gamma | 0.008 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.972 |
Pgp-sub | 0 |
HIA | 0.006 |
CACO-2 | -4.948 |
MDCK | 0.0000165 |
BBB | 0.078 |
PPB | 0.97811 |
VDSS | 1.561 |
FU | 0.0246108 |
CYP1A2-inh | 0.346 |
CYP1A2-sub | 0.461 |
CYP2c19-inh | 0.45 |
CYP2c19-sub | 0.946 |
CYP2c9-inh | 0.295 |
CYP2c9-sub | 0.489 |
CYP2d6-inh | 0.774 |
CYP2d6-sub | 0.513 |
CYP3a4-inh | 0.769 |
CYP3a4-sub | 0.752 |
CL | 3.166 |
T12 | 0.091 |
hERG | 0.14 |
Ames | 0.022 |
ROA | 0.177 |
SkinSen | 0.764 |
Carcinogencity | 0.063 |
EI | 0.542 |
Respiratory | 0.412 |
NR-Aromatase | 0.452 |
Antiviral | No |
Prediction | 0.764988 |