Chemoinformaics analysis of 9-Methyl-1-undecene


Molecular Weight 168.324 nRot 8
Heavy Atom Molecular Weight 144.132 nRig 1
Exact Molecular Weight 168.188 nRing 0
Solubility: LogS -5.818 nHRing 0
Solubility: LogP 5.932 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 0.368
Synth 2.564
Natural Product Likeliness 1.452
NR-PPAR-gamma 0.011
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.011
Pgp-sub 0
HIA 0.003
CACO-2 -4.431
MDCK 0.0000143
BBB 0.943
PPB 0.970158
VDSS 1.184
FU 0.0316782
CYP1A2-inh 0.935
CYP1A2-sub 0.437
CYP2c19-inh 0.595
CYP2c19-sub 0.47
CYP2c9-inh 0.501
CYP2c9-sub 0.882
CYP2d6-inh 0.174
CYP2d6-sub 0.368
CYP3a4-inh 0.514
CYP3a4-sub 0.151
CL 6.167
T12 0.172
hERG 0.027
Ames 0.012
ROA 0.03
SkinSen 0.947
Carcinogencity 0.1
EI 0.985
Respiratory 0.314
NR-Aromatase 0.007
Antiviral No
Prediction 0.650786