Chemoinformaics analysis of [(3S,4S,5S,9R,10R,13R,14R,17R)-17-[(2S,3R,5R)-5-ETHYL-3-HYDROXY-6-METHYLHEPTAN-2-YL]-4,10,13-TRIMETHYL-6-OXO-1,2,3,4,5,9,11,12,14,15,16,17-DODECAHYDROCYCLOPENTA[A]PHENANTHREN-3-YL] BENZOATE
Molecular Weight | 562.835 | nRot | 8 |
Heavy Atom Molecular Weight | 508.403 | nRig | 1 |
Exact Molecular Weight | 562.402 | nRing | 5 |
Solubility: LogS | -7.487 | nHRing | 0 |
Solubility: LogP | 10.701 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 95 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 41 | No. of Aromatic Carbocycles | 1 |
nHetero | 4 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 3 |
No. of Hydrogen atom | 54 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 37 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 4 | No. of Arom Bond | 6 |
nHA | 4 | APOL | 101.005 |
nHD | 1 | BPOL | 57.6452 |
QED | 0.164 |
Synth | 1.69 |
Natural Product Likeliness | 0.561 |
NR-PPAR-gamma | 0.09 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.001 |
HIA | 0.003 |
CACO-2 | -4.953 |
MDCK | 0.00000577 |
BBB | 0.028 |
PPB | 0.995595 |
VDSS | 5.075 |
FU | 0.0138528 |
CYP1A2-inh | 0.108 |
CYP1A2-sub | 0.154 |
CYP2c19-inh | 0.227 |
CYP2c19-sub | 0.055 |
CYP2c9-inh | 0.065 |
CYP2c9-sub | 0.966 |
CYP2d6-inh | 0.168 |
CYP2d6-sub | 0.053 |
CYP3a4-inh | 0.206 |
CYP3a4-sub | 0.023 |
CL | 4.544 |
T12 | 0.026 |
hERG | 0.201 |
Ames | 0.006 |
ROA | 0.014 |
SkinSen | 0.974 |
Carcinogencity | 0.034 |
EI | 0.932 |
Respiratory | 0.075 |
NR-Aromatase | 0.183 |
Antiviral | Yes |
Prediction | 0.756851 |