Chemoinformaics analysis of 2,6,6,11-TETRAMETHYLTRICYCLO[5.4.0.02,8]UNDEC-10-EN-9-ONE


Molecular Weight 218.34 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 24
Exact Molecular Weight 218.167 nRing 4
Solubility: LogS -4.012 nHRing 0
Solubility: LogP 3.123 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 38 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 40.5214
nHD 0 BPOL 22.9386
QED 0.748
Synth 3.958
Natural Product Likeliness 1.944
NR-PPAR-gamma 0.373
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.966
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.842
MDCK 0.0000252
BBB 0.596
PPB 0.864204
VDSS 0.68
FU 0.117705
CYP1A2-inh 0.021
CYP1A2-sub 0.152
CYP2c19-inh 0.261
CYP2c19-sub 0.77
CYP2c9-inh 0.631
CYP2c9-sub 0.666
CYP2d6-inh 0.02
CYP2d6-sub 0.447
CYP3a4-inh 0.385
CYP3a4-sub 0.777
CL 4.227
T12 0.205
hERG 0.042
Ames 0.418
ROA 0.789
SkinSen 0.063
Carcinogencity 0.303
EI 0.011
Respiratory 0.083
NR-Aromatase 0.711
Antiviral Yes
Prediction 0.897098