Chemoinformaics analysis of 2,3-Dimethylbutane
Molecular Weight | 86.178 | nRot | 1 |
Heavy Atom Molecular Weight | 72.066 | nRig | 0 |
Exact Molecular Weight | 86.1096 | nRing | 0 |
Solubility: LogS | -3.611 | nHRing | 0 |
Solubility: LogP | 3.335 | No. of Aliphatic Rings | 0 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 0 |
Atoms Count | 20 | No. of Aliphatic Hetero Cycles | 0 |
No. of Heavy Atom | 6 | 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 | 6 | 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 | 19.3551 |
nHD | 0 | BPOL | 14.0449 |
QED | 0.459 |
Synth | 1.628 |
Natural Product Likeliness | 0.045 |
NR-PPAR-gamma | 0.002 |
Lipinski | Accepted |
Pfizer | Rejected |
GSK | Accepted |
Golden Triangle | Rejected |
Pgp-inh | 0 |
Pgp-sub | 0.015 |
HIA | 0.01 |
CACO-2 | -4.133 |
MDCK | 0.000025 |
BBB | 0.967 |
PPB | 0.8383 |
VDSS | 1.533 |
FU | 0.122681 |
CYP1A2-inh | 0.762 |
CYP1A2-sub | 0.699 |
CYP2c19-inh | 0.071 |
CYP2c19-sub | 0.938 |
CYP2c9-inh | 0.278 |
CYP2c9-sub | 0.241 |
CYP2d6-inh | 0.011 |
CYP2d6-sub | 0.172 |
CYP3a4-inh | 0.039 |
CYP3a4-sub | 0.496 |
CL | 11.789 |
T12 | 0.505 |
hERG | 0.01 |
Ames | 0.013 |
ROA | 0.044 |
SkinSen | 0.08 |
Carcinogencity | 0.141 |
EI | 0.996 |
Respiratory | 0.05 |
NR-Aromatase | 0.002 |
Antiviral | No |
Prediction | 0.949569 |