Chemoinformaics analysis of 5,6,9-TRIMETHYLTETRACYCLO[7.2.1.01,6.08,10]DODECANE


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 2
Exact Molecular Weight 204.188 nRing 5
Solubility: LogS -3.293 nHRing 0
Solubility: LogP 3.851 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
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 4 No. Saturated Carbocycles 5
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 5
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 0.448
Synth 4.07
Natural Product Likeliness 2.158
NR-PPAR-gamma 0.766
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0
Pgp-sub 0.01
HIA 0.82
CACO-2 -4.184
MDCK 0.000031
BBB 0.412
PPB 0.988742
VDSS 1.684
FU 0.0162969
CYP1A2-inh 0.14
CYP1A2-sub 0.411
CYP2c19-inh 0.894
CYP2c19-sub 0.49
CYP2c9-inh 0.782
CYP2c9-sub 0.983
CYP2d6-inh 0.005
CYP2d6-sub 0.288
CYP3a4-inh 0.447
CYP3a4-sub 0.068
CL 10.686
T12 0.246
hERG 0.007
Ames 0.54
ROA 0.706
SkinSen 0.874
Carcinogencity 0.514
EI 0.415
Respiratory 0.961
NR-Aromatase 0.902
Antiviral Yes
Prediction 0.907264