Chemoinformaics analysis of 2,6,10,14,19,23,27,31-OCTAMETHYLDOTRIACONTANE


Molecular Weight 563.096 nRot 29
Heavy Atom Molecular Weight 480.44 nRig 0
Exact Molecular Weight 562.642 nRing 0
Solubility: LogS -8.606 nHRing 0
Solubility: LogP 15.376 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 122 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 82 No. of Saturated Hetero Cycles 0
No. of Carbon atom 40 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 121.477
nHD 0 BPOL 82.263
QED 0.08
Synth 3.453
Natural Product Likeliness 0.263
NR-PPAR-gamma 0.001
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.002
CACO-2 -5.054
MDCK 0.00000241
BBB 0.228
PPB 1.05514
VDSS 4.305
FU 0.00784997
CYP1A2-inh 0.017
CYP1A2-sub 0.098
CYP2c19-inh 0.064
CYP2c19-sub 0.106
CYP2c9-inh 0.035
CYP2c9-sub 0.981
CYP2d6-inh 0
CYP2d6-sub 0.002
CYP3a4-inh 0.091
CYP3a4-sub 0.042
CL 5.51
T12 0.001
hERG 0.135
Ames 0.005
ROA 0.002
SkinSen 0.983
Carcinogencity 0.008
EI 0.887
Respiratory 0.043
NR-Aromatase 0.002
Antiviral No
Prediction 0.580974