Chemoinformaics analysis of Tricyclo[3.2.1.02,7]oct-3-ene, 2,3,4,5-tetramethyl-


Molecular Weight 162.276 nRot 0
Heavy Atom Molecular Weight 144.132 nRig 10
Exact Molecular Weight 162.141 nRing 4
Solubility: LogS -4.596 nHRing 0
Solubility: LogP 4.037 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 30 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 2
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 32.0423
nHD 0 BPOL 18.0577
QED 0.479
Synth 5.514
Natural Product Likeliness 1.184
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.022
Pgp-sub 0
HIA 0.008
CACO-2 -4.611
MDCK 0.0000241
BBB 0.927
PPB 0.937383
VDSS 3.134
FU 0.0761377
CYP1A2-inh 0.288
CYP1A2-sub 0.583
CYP2c19-inh 0.285
CYP2c19-sub 0.938
CYP2c9-inh 0.192
CYP2c9-sub 0.753
CYP2d6-inh 0.02
CYP2d6-sub 0.683
CYP3a4-inh 0.028
CYP3a4-sub 0.303
CL 12.283
T12 0.056
hERG 0.012
Ames 0.009
ROA 0.111
SkinSen 0.126
Carcinogencity 0.061
EI 0.936
Respiratory 0.96
NR-Aromatase 0.036
Antiviral No
Prediction 0.733875