Chemoinformaics analysis of 4,4-DIMETHYLTRICYCLO[5.4.0.01,8]UNDEC-5-EN-9-ONE


Molecular Weight 190.286 nRot 0
Heavy Atom Molecular Weight 172.142 nRig 20
Exact Molecular Weight 190.136 nRing 3
Solubility: LogS -3.512 nHRing 0
Solubility: LogP 3.075 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 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 34.5143
nHD 0 BPOL 18.9257
QED 0.453
Synth 3.718
Natural Product Likeliness 2.538
NR-PPAR-gamma 0.242
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.993
Pgp-sub 0.001
HIA 0.016
CACO-2 -4.725
MDCK 0.0000351
BBB 0.06
PPB 0.823296
VDSS 1.233
FU 0.137762
CYP1A2-inh 0.172
CYP1A2-sub 0.547
CYP2c19-inh 0.818
CYP2c19-sub 0.3
CYP2c9-inh 0.801
CYP2c9-sub 0.232
CYP2d6-inh 0.665
CYP2d6-sub 0.18
CYP3a4-inh 0.835
CYP3a4-sub 0.473
CL 3.913
T12 0.671
hERG 0.007
Ames 0.192
ROA 0.139
SkinSen 0.113
Carcinogencity 0.886
EI 0.013
Respiratory 0.097
NR-Aromatase 0.922
Antiviral Yes
Prediction 0.579871