Chemoinformaics analysis of 3,7-Dimethylundecane


Molecular Weight 184.367 nRot 8
Heavy Atom Molecular Weight 156.143 nRig 8
Exact Molecular Weight 184.219 nRing 0
Solubility: LogS -2.454 nHRing 0
Solubility: LogP 2.487 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 40.3802
nHD 0 BPOL 28.0898
QED 0.758
Synth 1.516
Natural Product Likeliness -1.588
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.001
Pgp-sub 0.019
HIA 0.004
CACO-2 -4.408
MDCK 0.0000341
BBB 0.571
PPB 0.650111
VDSS 1.186
FU 0.258477
CYP1A2-inh 0.765
CYP1A2-sub 0.756
CYP2c19-inh 0.757
CYP2c19-sub 0.834
CYP2c9-inh 0.558
CYP2c9-sub 0.678
CYP2d6-inh 0.094
CYP2d6-sub 0.251
CYP3a4-inh 0.171
CYP3a4-sub 0.524
CL 3.833
T12 0.129
hERG 0.065
Ames 0.005
ROA 0.074
SkinSen 0.114
Carcinogencity 0.106
EI 0.964
Respiratory 0.046
NR-Aromatase 0.009
Antiviral Yes
Prediction 0.571356