Chemoinformaics analysis of 2-Methyl-2-undecene


Molecular Weight 168.324 nRot 7
Heavy Atom Molecular Weight 144.132 nRig 1
Exact Molecular Weight 168.188 nRing 0
Solubility: LogS -5.913 nHRing 0
Solubility: LogP 6.372 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 36.043
nHD 0 BPOL 24.077
QED 0.382
Synth 1.926
Natural Product Likeliness 1.55
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.029
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.451
MDCK 0.0000134
BBB 0.481
PPB 0.982777
VDSS 4.819
FU 0.0276899
CYP1A2-inh 0.957
CYP1A2-sub 0.234
CYP2c19-inh 0.634
CYP2c19-sub 0.482
CYP2c9-inh 0.423
CYP2c9-sub 0.91
CYP2d6-inh 0.068
CYP2d6-sub 0.078
CYP3a4-inh 0.136
CYP3a4-sub 0.108
CL 9.352
T12 0.143
hERG 0.028
Ames 0.005
ROA 0.023
SkinSen 0.918
Carcinogencity 0.087
EI 0.969
Respiratory 0.203
NR-Aromatase 0.012
Antiviral No
Prediction 0.653786