Chemoinformaics analysis of (1S,5S,8S)-4,4,8-Trimethyltricyclo[6.3.1.01,5]dodec-2-ene


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 14
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -3.961 nHRing 0
Solubility: LogP 5.16 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 5.621
Natural Product Likeliness 3.179
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.01
Pgp-sub 0
HIA 0.005
CACO-2 -4.618
MDCK 0.0000175
BBB 0.173
PPB 0.897959
VDSS 1.036
FU 0.103608
CYP1A2-inh 0.118
CYP1A2-sub 0.744
CYP2c19-inh 0.224
CYP2c19-sub 0.866
CYP2c9-inh 0.181
CYP2c9-sub 0.312
CYP2d6-inh 0.622
CYP2d6-sub 0.212
CYP3a4-inh 0.931
CYP3a4-sub 0.332
CL 3.112
T12 0.077
hERG 0.022
Ames 0.001
ROA 0.138
SkinSen 0.659
Carcinogencity 0.746
EI 0.502
Respiratory 0.893
NR-Aromatase 0.632
Antiviral Yes
Prediction 0.905979