Chemoinformaics analysis of (1R,4AR,4BS,10AR)-1,4A-DIMETHYL-7-OXO-3,4,4B,5,6,9,10,10A-OCTAHYDRO-2H-PHENANTHRENE-1-CARBOXYLIC ACID
Molecular Weight | 276.376 | nRot | 1 |
Heavy Atom Molecular Weight | 252.184 | nRig | 18 |
Exact Molecular Weight | 276.173 | nRing | 3 |
Solubility: LogS | -2.712 | nHRing | 0 |
Solubility: LogP | 2.52 | No. of Aliphatic Rings | 3 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 44 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 20 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 17 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 46.799 |
nHD | 1 | BPOL | 25.813 |
QED | 0.742 |
Synth | 4.005 |
Natural Product Likeliness | 2.962 |
NR-PPAR-gamma | 0.968 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.043 |
Pgp-sub | 0.001 |
HIA | 0.008 |
CACO-2 | -5.284 |
MDCK | 0.000018 |
BBB | 0.25 |
PPB | 0.872479 |
VDSS | 0.636 |
FU | 0.0451024 |
CYP1A2-inh | 0.01 |
CYP1A2-sub | 0.521 |
CYP2c19-inh | 0.018 |
CYP2c19-sub | 0.789 |
CYP2c9-inh | 0.109 |
CYP2c9-sub | 0.607 |
CYP2d6-inh | 0.004 |
CYP2d6-sub | 0.314 |
CYP3a4-inh | 0.046 |
CYP3a4-sub | 0.12 |
CL | 0.93 |
T12 | 0.797 |
hERG | 0.003 |
Ames | 0.161 |
ROA | 0.053 |
SkinSen | 0.081 |
Carcinogencity | 0.372 |
EI | 0.779 |
Respiratory | 0.877 |
NR-Aromatase | 0.036 |
Antiviral | Yes |
Prediction | 0.616248 |