Chemoinformaics analysis of 3-Methyl-4-ethylhexane


Molecular Weight 128.259 nRot 4
Heavy Atom Molecular Weight 108.099 nRig 0
Exact Molecular Weight 128.156 nRing 0
Solubility: LogS -4.825 nHRing 0
Solubility: LogP 4.676 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 2.721
Natural Product Likeliness 0.533
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.006
HIA 0.004
CACO-2 -4.271
MDCK 0.0000155
BBB 0.819
PPB 0.956267
VDSS 2.644
FU 0.0346544
CYP1A2-inh 0.748
CYP1A2-sub 0.871
CYP2c19-inh 0.204
CYP2c19-sub 0.915
CYP2c9-inh 0.43
CYP2c9-sub 0.405
CYP2d6-inh 0.163
CYP2d6-sub 0.195
CYP3a4-inh 0.236
CYP3a4-sub 0.405
CL 9.361
T12 0.301
hERG 0.029
Ames 0.004
ROA 0.07
SkinSen 0.076
Carcinogencity 0.042
EI 0.991
Respiratory 0.133
NR-Aromatase 0.003
Antiviral No
Prediction 0.934314