Chemoinformaics analysis of ABIETIC-ACID
Molecular Weight | 302.458 | nRot | 2 |
Heavy Atom Molecular Weight | 272.218 | nRig | 17 |
Exact Molecular Weight | 302.225 | nRing | 3 |
Solubility: LogS | -4.481 | nHRing | 0 |
Solubility: LogP | 4.493 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 52 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 22 | No. of Aromatic Carbocycles | 0 |
nHetero | 2 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 2 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 55.0078 |
nHD | 1 | BPOL | 30.9642 |
QED | 0.76 |
Synth | 4.171 |
Natural Product Likeliness | 2.868 |
NR-PPAR-gamma | 0.498 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.019 |
Pgp-sub | 0 |
HIA | 0.005 |
CACO-2 | -4.952 |
MDCK | 0.0000157 |
BBB | 0.114 |
PPB | 0.978612 |
VDSS | 0.719 |
FU | 0.0207073 |
CYP1A2-inh | 0.035 |
CYP1A2-sub | 0.642 |
CYP2c19-inh | 0.033 |
CYP2c19-sub | 0.921 |
CYP2c9-inh | 0.267 |
CYP2c9-sub | 0.713 |
CYP2d6-inh | 0.01 |
CYP2d6-sub | 0.19 |
CYP3a4-inh | 0.21 |
CYP3a4-sub | 0.393 |
CL | 0.524 |
T12 | 0.27 |
hERG | 0.009 |
Ames | 0.008 |
ROA | 0.035 |
SkinSen | 0.83 |
Carcinogencity | 0.373 |
EI | 0.602 |
Respiratory | 0.945 |
NR-Aromatase | 0.045 |
Antiviral | No |
Prediction | 0.668046 |