Chemoinformaics analysis of (1r,3s,4s,6r,8r,9s,10s,13s,14r,16s)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,8]hexadecane-3,4,6,9,14,16-hexol
Molecular Weight | 370.486 | nRot | 0 |
Heavy Atom Molecular Weight | 336.214 | nRig | 19 |
Exact Molecular Weight | 370.236 | nRing | 4 |
Solubility: LogS | -3.114 | nHRing | 0 |
Solubility: LogP | 1.053 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 60 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 26 | No. of Aromatic Carbocycles | 0 |
nHetero | 6 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 34 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 20 | No. of Saturated Rings | 4 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 6 | No. of Arom Bond | 0 |
nHA | 6 | APOL | 60.883 |
nHD | 6 | BPOL | 34.109 |
QED | 0.361 |
Synth | 6.302 |
Natural Product Likeliness | 3.076 |
NR-PPAR-gamma | 0.006 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Accepted |
Pgp-inh | 0.128 |
Pgp-sub | 0.995 |
HIA | 0.692 |
CACO-2 | -5.173 |
MDCK | 0.0000485 |
BBB | 0.223 |
PPB | 0.24005 |
VDSS | 0.794 |
FU | 0.481681 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.129 |
CYP2c19-inh | 0.004 |
CYP2c19-sub | 0.498 |
CYP2c9-inh | 0.003 |
CYP2c9-sub | 0.072 |
CYP2d6-inh | 0.002 |
CYP2d6-sub | 0.105 |
CYP3a4-inh | 0.041 |
CYP3a4-sub | 0.136 |
CL | 2.217 |
T12 | 0.512 |
hERG | 0.081 |
Ames | 0.043 |
ROA | 0.677 |
SkinSen | 0.404 |
Carcinogencity | 0.227 |
EI | 0.149 |
Respiratory | 0.978 |
NR-Aromatase | 0.726 |
Antiviral | Yes |
Prediction | 0.585366 |