Chemoinformaics analysis of 2,4-DIMETHYLUNDECANE


Molecular Weight 184.367 nRot 8
Heavy Atom Molecular Weight 156.143 nRig 0
Exact Molecular Weight 184.219 nRing 0
Solubility: LogS -6.568 nHRing 0
Solubility: LogP 6.351 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 0.464
Synth 2.312
Natural Product Likeliness 0.819
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.382
MDCK 0.0000102
BBB 0.485
PPB 0.977807
VDSS 2.941
FU 0.0229166
CYP1A2-inh 0.753
CYP1A2-sub 0.259
CYP2c19-inh 0.56
CYP2c19-sub 0.685
CYP2c9-inh 0.47
CYP2c9-sub 0.935
CYP2d6-inh 0.04
CYP2d6-sub 0.042
CYP3a4-inh 0.158
CYP3a4-sub 0.125
CL 7.537
T12 0.119
hERG 0.041
Ames 0.004
ROA 0.031
SkinSen 0.838
Carcinogencity 0.042
EI 0.973
Respiratory 0.304
NR-Aromatase 0.005
Antiviral Yes
Prediction 0.588317