Chemoinformaics analysis of 6,7-dimethyl heptacosane


Molecular Weight 408.799 nRot 24
Heavy Atom Molecular Weight 348.319 nRig 0
Exact Molecular Weight 408.47 nRing 0
Solubility: LogS -8.003 nHRing 0
Solubility: LogP 12.88 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 89 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 60 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 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 88.4376
nHD 0 BPOL 60.1924
QED 0.139
Synth 2.428
Natural Product Likeliness 0.355
NR-PPAR-gamma 0.015
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.003
CACO-2 -5.171
MDCK 0.0000032
BBB 0.008
PPB 1.01275
VDSS 5.063
FU 0.00788909
CYP1A2-inh 0.041
CYP1A2-sub 0.15
CYP2c19-inh 0.107
CYP2c19-sub 0.065
CYP2c9-inh 0.032
CYP2c9-sub 0.959
CYP2d6-inh 0.026
CYP2d6-sub 0.014
CYP3a4-inh 0.194
CYP3a4-sub 0.041
CL 4.724
T12 0.006
hERG 0.403
Ames 0.01
ROA 0.014
SkinSen 0.973
Carcinogencity 0.013
EI 0.929
Respiratory 0.122
NR-Aromatase 0.084
Antiviral No
Prediction 0.613181