Chemoinformaics analysis of 2,5-Dimethylheptane


Molecular Weight 128.259 nRot 4
Heavy Atom Molecular Weight 108.099 nRig 2
Exact Molecular Weight 128.156 nRing 0
Solubility: LogS -4.796 nHRing 0
Solubility: LogP 5.308 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 0.29
Synth 2.202
Natural Product Likeliness 1.59
NR-PPAR-gamma 0.06
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.009
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.603
MDCK 0.0000216
BBB 0.971
PPB 0.961724
VDSS 1.722
FU 0.0289638
CYP1A2-inh 0.938
CYP1A2-sub 0.379
CYP2c19-inh 0.687
CYP2c19-sub 0.54
CYP2c9-inh 0.376
CYP2c9-sub 0.946
CYP2d6-inh 0.095
CYP2d6-sub 0.39
CYP3a4-inh 0.272
CYP3a4-sub 0.101
CL 2.566
T12 0.317
hERG 0.042
Ames 0.214
ROA 0.357
SkinSen 0.974
Carcinogencity 0.546
EI 0.97
Respiratory 0.965
NR-Aromatase 0.03
Antiviral No
Prediction 0.933314