Chemoinformaics analysis of 2,6,6,9-TETRAMETHYLTRICYCLO[5.4.0.01,5]UNDEC-8-ENE


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.717 nHRing 0
Solubility: LogP 4.989 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 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 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
QED 0.513
Synth 4.819
Natural Product Likeliness 3.329
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.084
Pgp-sub 0
HIA 0.005
CACO-2 -4.618
MDCK 0.0000168
BBB 0.92
PPB 0.949795
VDSS 2.652
FU 0.059738
CYP1A2-inh 0.388
CYP1A2-sub 0.353
CYP2c19-inh 0.272
CYP2c19-sub 0.913
CYP2c9-inh 0.425
CYP2c9-sub 0.609
CYP2d6-inh 0.022
CYP2d6-sub 0.571
CYP3a4-inh 0.089
CYP3a4-sub 0.299
CL 12.519
T12 0.044
hERG 0.008
Ames 0.005
ROA 0.048
SkinSen 0.036
Carcinogencity 0.021
EI 0.83
Respiratory 0.935
NR-Aromatase 0.014
Antiviral Yes
Prediction 0.914264