Chemoinformaics analysis of 2,6-Dimethylbicyclo[3.2.1]octane


Molecular Weight 138.254 nRot 0
Heavy Atom Molecular Weight 120.11 nRig 9
Exact Molecular Weight 138.141 nRing 2
Solubility: LogS -4.537 nHRing 0
Solubility: LogP 3.855 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 28.7023
nHD 0 BPOL 18.0577
QED 0.482
Synth 4.509
Natural Product Likeliness 1.601
NR-PPAR-gamma 0.002
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -4.546
MDCK 0.0000191
BBB 0.886
PPB 0.941811
VDSS 2.302
FU 0.0511594
CYP1A2-inh 0.726
CYP1A2-sub 0.852
CYP2c19-inh 0.136
CYP2c19-sub 0.919
CYP2c9-inh 0.453
CYP2c9-sub 0.829
CYP2d6-inh 0.009
CYP2d6-sub 0.799
CYP3a4-inh 0.341
CYP3a4-sub 0.435
CL 16.017
T12 0.191
hERG 0.038
Ames 0.047
ROA 0.023
SkinSen 0.826
Carcinogencity 0.11
EI 0.983
Respiratory 0.223
NR-Aromatase 0.003
Antiviral No
Prediction 0.926983