Chemoinformaics analysis of DODECAN-3-YLBENZENE
Molecular Weight | 246.438 | nRot | 10 |
Heavy Atom Molecular Weight | 216.198 | nRig | 3 |
Exact Molecular Weight | 246.235 | nRing | 1 |
Solubility: LogS | -4.53 | nHRing | 0 |
Solubility: LogP | 5.058 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 1 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 48 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 18 | No. of Aromatic Carbocycles | 1 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 30 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 18 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 6 |
No. of Oxygen atom | 0 | No. of Arom Bond | 6 |
nHA | 0 | APOL | 50.0638 |
nHD | 0 | BPOL | 30.0962 |
QED | 0.469 |
Synth | 3.75 |
Natural Product Likeliness | 1.589 |
NR-PPAR-gamma | 0.004 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.098 |
Pgp-sub | 0.001 |
HIA | 0.004 |
CACO-2 | -4.435 |
MDCK | 0.000023 |
BBB | 0.985 |
PPB | 0.924742 |
VDSS | 1.675 |
FU | 0.0675302 |
CYP1A2-inh | 0.813 |
CYP1A2-sub | 0.194 |
CYP2c19-inh | 0.444 |
CYP2c19-sub | 0.849 |
CYP2c9-inh | 0.146 |
CYP2c9-sub | 0.229 |
CYP2d6-inh | 0.081 |
CYP2d6-sub | 0.306 |
CYP3a4-inh | 0.349 |
CYP3a4-sub | 0.333 |
CL | 12.337 |
T12 | 0.148 |
hERG | 0.016 |
Ames | 0.029 |
ROA | 0.044 |
SkinSen | 0.14 |
Carcinogencity | 0.196 |
EI | 0.475 |
Respiratory | 0.857 |
NR-Aromatase | 0.006 |
Antiviral | Yes |
Prediction | 0.719899 |