Chemoinformaics analysis of 6S-2,3,8,8-Tetramethyltricyclo[5.2.2.0(1,6)]undec-2-ene


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.85 nHRing 0
Solubility: LogP 5.183 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 2 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 0.507
Synth 4.913
Natural Product Likeliness 2.286
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.247
Pgp-sub 0
HIA 0.005
CACO-2 -4.713
MDCK 0.0000163
BBB 0.512
PPB 0.983387
VDSS 4.188
FU 0.0219442
CYP1A2-inh 0.179
CYP1A2-sub 0.699
CYP2c19-inh 0.477
CYP2c19-sub 0.944
CYP2c9-inh 0.3
CYP2c9-sub 0.79
CYP2d6-inh 0.042
CYP2d6-sub 0.572
CYP3a4-inh 0.102
CYP3a4-sub 0.221
CL 15.159
T12 0.066
hERG 0.021
Ames 0.012
ROA 0.055
SkinSen 0.434
Carcinogencity 0.041
EI 0.601
Respiratory 0.831
NR-Aromatase 0.034
Antiviral Yes
Prediction 0.930264