Chemoinformaics analysis of (3S,5R,10S,13R,14R,17R)-4,4,10,13,14-PENTAMETHYL-17-[(2R)-6-METHYL-5-METHYLIDENEHEPTAN-2-YL]-2,3,5,6,7,11,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-3-OL
Molecular Weight | 440.756 | nRot | 5 |
Heavy Atom Molecular Weight | 388.34 | nRig | 30 |
Exact Molecular Weight | 440.402 | nRing | 4 |
Solubility: LogS | -2.925 | nHRing | 0 |
Solubility: LogP | 1.641 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 84 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 32 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 52 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 31 | No. of Saturated Rings | 2 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 87.2452 |
nHD | 1 | BPOL | 52.1668 |
QED | 0.742 |
Synth | 7.03 |
Natural Product Likeliness | 1.526 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.024 |
Pgp-sub | 0.024 |
HIA | 0.009 |
CACO-2 | -4.976 |
MDCK | 0.0000303 |
BBB | 0.807 |
PPB | 0.323324 |
VDSS | 1.578 |
FU | 0.636462 |
CYP1A2-inh | 0.02 |
CYP1A2-sub | 0.784 |
CYP2c19-inh | 0.029 |
CYP2c19-sub | 0.956 |
CYP2c9-inh | 0.027 |
CYP2c9-sub | 0.159 |
CYP2d6-inh | 0.044 |
CYP2d6-sub | 0.604 |
CYP3a4-inh | 0.195 |
CYP3a4-sub | 0.925 |
CL | 7.315 |
T12 | 0.06 |
hERG | 0.018 |
Ames | 0.015 |
ROA | 0.996 |
SkinSen | 0.032 |
Carcinogencity | 0.899 |
EI | 0.011 |
Respiratory | 0.972 |
NR-Aromatase | 0.068 |
Antiviral | No |
Prediction | 0.554195 |