Chemoinformaics analysis of 2,4-Dimethylheptane


Molecular Weight 128.259 nRot 4
Heavy Atom Molecular Weight 108.099 nRig 1
Exact Molecular Weight 128.156 nRing 0
Solubility: LogS -6.642 nHRing 0
Solubility: LogP 6.837 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 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 28.3659
nHD 0 BPOL 20.0641
QED 0.25
Synth 2.125
Natural Product Likeliness 0.183
NR-PPAR-gamma 0.039
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.628
MDCK 0.0000251
BBB 0.747
PPB 0.975245
VDSS 1.727
FU 0.0248174
CYP1A2-inh 0.73
CYP1A2-sub 0.354
CYP2c19-inh 0.569
CYP2c19-sub 0.823
CYP2c9-inh 0.332
CYP2c9-sub 0.659
CYP2d6-inh 0.019
CYP2d6-sub 0.076
CYP3a4-inh 0.307
CYP3a4-sub 0.143
CL 5.332
T12 0.184
hERG 0.284
Ames 0.37
ROA 0.023
SkinSen 0.954
Carcinogencity 0.191
EI 0.955
Respiratory 0.947
NR-Aromatase 0.188
Antiviral No
Prediction 0.934314