Chemoinformaics analysis of Alkanes
Molecular Weight | 74.167 | nRot | 1 |
Heavy Atom Molecular Weight | 60.055 | nRig | 0 |
Exact Molecular Weight | 74.1096 | nRing | 0 |
Solubility: LogS | -2.557 | nHRing | 0 |
Solubility: LogP | 2.853 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 19 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 5 | No. of Aromatic Carbocycles | 0 |
nHetero | 0 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 0 |
No. of Hydrogen atom | 14 | No. of Saturated Hetero Cycles | 0 |
No. of Carbon atom | 5 | No. of Saturated Rings | 0 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 0 | No. of Arom Bond | 0 |
nHA | 0 | APOL | 17.6851 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.431 |
Synth | 1.606 |
Natural Product Likeliness | -0.021 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.046 |
HIA | 0.003 |
CACO-2 | -4.089 |
MDCK | 0.0000278 |
BBB | 0.997 |
PPB | 0.723709 |
VDSS | 1.625 |
FU | 0.353596 |
CYP1A2-inh | 0.93 |
CYP1A2-sub | 0.912 |
CYP2c19-inh | 0.222 |
CYP2c19-sub | 0.879 |
CYP2c9-inh | 0.105 |
CYP2c9-sub | 0.739 |
CYP2d6-inh | 0.024 |
CYP2d6-sub | 0.284 |
CYP3a4-inh | 0.016 |
CYP3a4-sub | 0.194 |
CL | 9.936 |
T12 | 0.678 |
hERG | 0.025 |
Ames | 0.008 |
ROA | 0.408 |
SkinSen | 0.257 |
Carcinogencity | 0.231 |
EI | 0.992 |
Respiratory | 0.335 |
NR-Aromatase | 0.004 |
Antiviral | No |
Prediction | 0.699142 |