Chemoinformaics analysis of (2S)-3-[(1R,2S,4AS,4BR,6AR,10AR,10BS,12AS)-2-ETHYL-2,4B,6A,9,9,10B,12A-HEPTAMETHYL-1,3,4,4A,5,6,7,8,10,10A,11,12-DODECAHYDROCHRYSEN-1-YL]-2-HYDROXYPROPANOIC ACID
Molecular Weight | 460.743 | nRot | 4 |
Heavy Atom Molecular Weight | 408.327 | nRig | 0 |
Exact Molecular Weight | 460.392 | nRing | 4 |
Solubility: LogS | -6.192 | nHRing | 0 |
Solubility: LogP | 6.969 | No. of Aliphatic Rings | 4 |
Acid Count | 1 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 85 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 33 | No. of Aromatic Carbocycles | 0 |
nHetero | 3 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 30 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 3 | No. of Arom Bond | 0 |
nHA | 2 | APOL | 87.1792 |
nHD | 2 | BPOL | 53.0348 |
QED | 0.387 |
Synth | 2.231 |
Natural Product Likeliness | 0.708 |
NR-PPAR-gamma | 0.305 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.001 |
Pgp-sub | 0.076 |
HIA | 0.004 |
CACO-2 | -4.704 |
MDCK | 0.0000151 |
BBB | 0.164 |
PPB | 0.976053 |
VDSS | 1.937 |
FU | 0.01811 |
CYP1A2-inh | 0.35 |
CYP1A2-sub | 0.201 |
CYP2c19-inh | 0.354 |
CYP2c19-sub | 0.066 |
CYP2c9-inh | 0.133 |
CYP2c9-sub | 0.96 |
CYP2d6-inh | 0.063 |
CYP2d6-sub | 0.074 |
CYP3a4-inh | 0.174 |
CYP3a4-sub | 0.049 |
CL | 5.256 |
T12 | 0.131 |
hERG | 0.183 |
Ames | 0.008 |
ROA | 0.015 |
SkinSen | 0.94 |
Carcinogencity | 0.037 |
EI | 0.95 |
Respiratory | 0.548 |
NR-Aromatase | 0.032 |
Antiviral | No |
Prediction | 0.753554 |