Chemoinformaics analysis of 12-HYDROXYABIETIC-ACID
Molecular Weight | 318.457 | nRot | 2 |
Heavy Atom Molecular Weight | 288.217 | nRig | 17 |
Exact Molecular Weight | 318.219 | nRing | 3 |
Solubility: LogS | -3.721 | nHRing | 0 |
Solubility: LogP | 3.266 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 53 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 23 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | 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 | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 55.8098 |
nHD | 2 | BPOL | 30.9642 |
QED | 0.803 |
Synth | 4.451 |
Natural Product Likeliness | 2.91 |
NR-PPAR-gamma | 0.563 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.013 |
HIA | 0.031 |
CACO-2 | -4.92 |
MDCK | 0.0000221 |
BBB | 0.729 |
PPB | 0.940183 |
VDSS | 0.513 |
FU | 0.0388989 |
CYP1A2-inh | 0.016 |
CYP1A2-sub | 0.479 |
CYP2c19-inh | 0.024 |
CYP2c19-sub | 0.893 |
CYP2c9-inh | 0.133 |
CYP2c9-sub | 0.572 |
CYP2d6-inh | 0.006 |
CYP2d6-sub | 0.118 |
CYP3a4-inh | 0.147 |
CYP3a4-sub | 0.357 |
CL | 0.898 |
T12 | 0.277 |
hERG | 0.01 |
Ames | 0.011 |
ROA | 0.18 |
SkinSen | 0.639 |
Carcinogencity | 0.683 |
EI | 0.651 |
Respiratory | 0.951 |
NR-Aromatase | 0.029 |
Antiviral | No |
Prediction | 0.686648 |