Chemoinformaics analysis of 6,6,8,9-TETRAMETHYL-2-OXATETRACYCLO[6.4.0.01,3.05,7]DODECANE


Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 3
Exact Molecular Weight 220.183 nRing 4
Solubility: LogS -4.412 nHRing 1
Solubility: LogP 4.59 No. of Aliphatic Rings 4
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 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 0 BPOL 25.813
QED 0.297
Synth 4.334
Natural Product Likeliness 2.513
NR-PPAR-gamma 0.711
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.001
HIA 0.04
CACO-2 -4.03
MDCK 0.0000272
BBB 0.032
PPB 1.00872
VDSS 1.63
FU 0.0120294
CYP1A2-inh 0.491
CYP1A2-sub 0.734
CYP2c19-inh 0.91
CYP2c19-sub 0.752
CYP2c9-inh 0.875
CYP2c9-sub 0.983
CYP2d6-inh 0.021
CYP2d6-sub 0.511
CYP3a4-inh 0.84
CYP3a4-sub 0.133
CL 6.676
T12 0.16
hERG 0.001
Ames 0.395
ROA 0.941
SkinSen 0.857
Carcinogencity 0.508
EI 0.718
Respiratory 0.963
NR-Aromatase 0.889
Antiviral Yes
Prediction 0.830479