Chemoinformaics analysis of (5R,15S,16R,17R)-15-HYDROXY-4,4,16,17-TETRAMETHYL-9-PHENYL-6,12,18-TRIOXAPENTACYCLO[12.4.0.02,7.03,5.08,13]OCTADECA-1(14),2(7),8(13),9-TETRAEN-11-ONE
Molecular Weight | 404.462 | nRot | 1 |
Heavy Atom Molecular Weight | 380.27 | nRig | 29 |
Exact Molecular Weight | 404.162 | nRing | 6 |
Solubility: LogS | -4.599 | nHRing | 3 |
Solubility: LogP | 5.255 | No. of Aliphatic Rings | 3 |
Acid Count | 0 | No. of Aromatic Rings | 3 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 1 |
Atoms Count | 54 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 30 | No. of Aromatic Carbocycles | 2 |
nHetero | 5 | No. of Aromatic Hetero Cycles | 1 |
nBridge Head | 0 | No. Saturated Carbocycles | 1 |
No. of Hydrogen atom | 24 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 25 | No. of Saturated Rings | 1 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 16 |
No. of Oxygen atom | 5 | No. of Arom Bond | 17 |
nHA | 5 | APOL | 61.763 |
nHD | 1 | BPOL | 30.153 |
QED | 0.591 |
Synth | 4.38 |
Natural Product Likeliness | 1.795 |
NR-PPAR-gamma | 0.79 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.988 |
Pgp-sub | 0.008 |
HIA | 0.007 |
CACO-2 | -4.911 |
MDCK | 0.0000207 |
BBB | 0.074 |
PPB | 0.957559 |
VDSS | 0.844 |
FU | 0.0257788 |
CYP1A2-inh | 0.113 |
CYP1A2-sub | 0.587 |
CYP2c19-inh | 0.32 |
CYP2c19-sub | 0.528 |
CYP2c9-inh | 0.45 |
CYP2c9-sub | 0.916 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.507 |
CYP3a4-inh | 0.125 |
CYP3a4-sub | 0.728 |
CL | 3.76 |
T12 | 0.048 |
hERG | 0.03 |
Ames | 0.025 |
ROA | 0.978 |
SkinSen | 0.086 |
Carcinogencity | 0.039 |
EI | 0.015 |
Respiratory | 0.614 |
NR-Aromatase | 0.955 |
Antiviral | Yes |
Prediction | 0.66598 |