Chemoinformaics analysis of (1R,4AS,10AR)-1,4A-DIMETHYL-7-PROPAN-2-YL-2,3,4,5,6,9,10,10A-OCTAHYDROPHENANTHRENE-1-CARBOXYLIC ACID
Molecular Weight | 302.458 | nRot | 2 |
Heavy Atom Molecular Weight | 272.218 | nRig | 3 |
Exact Molecular Weight | 302.225 | nRing | 3 |
Solubility: LogS | -2.646 | nHRing | 0 |
Solubility: LogP | 3.368 | 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 | 0.371 |
Synth | 2.757 |
Natural Product Likeliness | 2.062 |
NR-PPAR-gamma | 0.007 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0.005 |
Pgp-sub | 0.002 |
HIA | 0.003 |
CACO-2 | -4.22 |
MDCK | 0.0000263 |
BBB | 0.381 |
PPB | 0.894476 |
VDSS | 1.311 |
FU | 0.149487 |
CYP1A2-inh | 0.98 |
CYP1A2-sub | 0.769 |
CYP2c19-inh | 0.901 |
CYP2c19-sub | 0.588 |
CYP2c9-inh | 0.581 |
CYP2c9-sub | 0.794 |
CYP2d6-inh | 0.589 |
CYP2d6-sub | 0.242 |
CYP3a4-inh | 0.404 |
CYP3a4-sub | 0.193 |
CL | 11.386 |
T12 | 0.802 |
hERG | 0.02 |
Ames | 0.018 |
ROA | 0.019 |
SkinSen | 0.948 |
Carcinogencity | 0.288 |
EI | 0.992 |
Respiratory | 0.268 |
NR-Aromatase | 0.027 |
Antiviral | No |
Prediction | 0.680023 |