Chemoinformaics analysis of 2,3-DIMETHYLHEPTANE


Molecular Weight 128.259 nRot 4
Heavy Atom Molecular Weight 108.099 nRig 0
Exact Molecular Weight 128.156 nRing 0
Solubility: LogS -4.808 nHRing 0
Solubility: LogP 4.533 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 0.544
Synth 2.372
Natural Product Likeliness 1.006
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.003
HIA 0.004
CACO-2 -4.222
MDCK 0.0000162
BBB 0.843
PPB 0.956639
VDSS 2.154
FU 0.0419002
CYP1A2-inh 0.806
CYP1A2-sub 0.86
CYP2c19-inh 0.235
CYP2c19-sub 0.93
CYP2c9-inh 0.493
CYP2c9-sub 0.546
CYP2d6-inh 0.018
CYP2d6-sub 0.122
CYP3a4-inh 0.128
CYP3a4-sub 0.386
CL 9.836
T12 0.247
hERG 0.017
Ames 0.008
ROA 0.042
SkinSen 0.185
Carcinogencity 0.064
EI 0.992
Respiratory 0.149
NR-Aromatase 0.003
Antiviral No
Prediction 0.934314