Chemoinformaics analysis of 2,6,6-Trimethyl-4-(tert-butylperoxy)bicyclo[3.1.1]hepta-2-ene


Molecular Weight 224.344 nRot 2
Heavy Atom Molecular Weight 200.152 nRig 8
Exact Molecular Weight 224.178 nRing 3
Solubility: LogS -4.731 nHRing 0
Solubility: LogP 4.127 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 40.987
nHD 0 BPOL 25.813
QED 0.404
Synth 4.999
Natural Product Likeliness 2.062
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.881
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.461
MDCK 0.000016
BBB 0.916
PPB 0.843357
VDSS 1.675
FU 0.167097
CYP1A2-inh 0.123
CYP1A2-sub 0.413
CYP2c19-inh 0.362
CYP2c19-sub 0.93
CYP2c9-inh 0.347
CYP2c9-sub 0.56
CYP2d6-inh 0.016
CYP2d6-sub 0.669
CYP3a4-inh 0.073
CYP3a4-sub 0.348
CL 9.923
T12 0.105
hERG 0.004
Ames 0.007
ROA 0.038
SkinSen 0.035
Carcinogencity 0.102
EI 0.384
Respiratory 0.969
NR-Aromatase 0.008
Antiviral Yes
Prediction 0.897059