Chemoinformaics analysis of 3-ETHYL-2-METHYLHEXANE


Molecular Weight 128.259 nRot 4
Heavy Atom Molecular Weight 108.099 nRig 0
Exact Molecular Weight 128.156 nRing 0
Solubility: LogS -4.61 nHRing 0
Solubility: LogP 4.477 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 2.551
Natural Product Likeliness 1.218
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.01
HIA 0.004
CACO-2 -4.22
MDCK 0.0000176
BBB 0.837
PPB 0.951541
VDSS 2.388
FU 0.0425368
CYP1A2-inh 0.669
CYP1A2-sub 0.863
CYP2c19-inh 0.229
CYP2c19-sub 0.936
CYP2c9-inh 0.524
CYP2c9-sub 0.668
CYP2d6-inh 0.026
CYP2d6-sub 0.18
CYP3a4-inh 0.149
CYP3a4-sub 0.414
CL 9.706
T12 0.266
hERG 0.019
Ames 0.006
ROA 0.037
SkinSen 0.088
Carcinogencity 0.04
EI 0.989
Respiratory 0.207
NR-Aromatase 0.003
Antiviral No
Prediction 0.934314