Chemoinformaics analysis of (1R,2R,5S,6R,11R,14R,15R,18S,20S)-2,5,8,8,11,14,19,19-OCTAMETHYL-23-OXAHEXACYCLO[18.2.1.01,18.02,15.05,14.06,11]TRICOSANE
Molecular Weight | 426.729 | nRot | 0 |
Heavy Atom Molecular Weight | 376.329 | nRig | 2 |
Exact Molecular Weight | 426.386 | nRing | 6 |
Solubility: LogS | -5.179 | nHRing | 2 |
Solubility: LogP | 6.13 | No. of Aliphatic Rings | 6 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 4 |
Atoms Count | 81 | No. of Aliphatic Hetero Cycles | 2 |
No. of Heavy Atom | 31 | No. of Aromatic Carbocycles | 0 |
nHetero | 1 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 2 | No. Saturated Carbocycles | 4 |
No. of Hydrogen atom | 50 | No. of Saturated Hetero Cycles | 2 |
No. of Carbon atom | 30 | No. of Saturated Rings | 6 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 1 | No. of Arom Bond | 0 |
nHA | 1 | APOL | 84.2417 |
nHD | 0 | BPOL | 51.8964 |
QED | 0.354 |
Synth | 2.208 |
Natural Product Likeliness | 0.658 |
NR-PPAR-gamma | 0.981 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.127 |
Pgp-sub | 0 |
HIA | 0.012 |
CACO-2 | -4.899 |
MDCK | 0.0000186 |
BBB | 0.172 |
PPB | 0.978259 |
VDSS | 0.884 |
FU | 0.00730376 |
CYP1A2-inh | 0.43 |
CYP1A2-sub | 0.191 |
CYP2c19-inh | 0.608 |
CYP2c19-sub | 0.174 |
CYP2c9-inh | 0.326 |
CYP2c9-sub | 0.992 |
CYP2d6-inh | 0.029 |
CYP2d6-sub | 0.067 |
CYP3a4-inh | 0.122 |
CYP3a4-sub | 0.02 |
CL | 2.781 |
T12 | 0.69 |
hERG | 0.049 |
Ames | 0.005 |
ROA | 0.019 |
SkinSen | 0.942 |
Carcinogencity | 0.104 |
EI | 0.964 |
Respiratory | 0.871 |
NR-Aromatase | 0.103 |
Antiviral | No |
Prediction | 0.736068 |