Chemoinformaics analysis of 4,7,8,11-TETRAMETHYLTETRACYCLO[5.4.0.03,5.04,8]UNDECANE


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 14
Exact Molecular Weight 204.188 nRing 5
Solubility: LogS -5.445 nHRing 0
Solubility: LogP 4.247 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 6 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 0.557
Synth 6.068
Natural Product Likeliness 2.97
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0
HIA 0.004
CACO-2 -4.719
MDCK 0.0000202
BBB 0.729
PPB 0.951919
VDSS 1.396
FU 0.0618105
CYP1A2-inh 0.244
CYP1A2-sub 0.809
CYP2c19-inh 0.235
CYP2c19-sub 0.954
CYP2c9-inh 0.295
CYP2c9-sub 0.532
CYP2d6-inh 0.03
CYP2d6-sub 0.68
CYP3a4-inh 0.343
CYP3a4-sub 0.517
CL 20.453
T12 0.077
hERG 0.044
Ames 0.062
ROA 0.089
SkinSen 0.736
Carcinogencity 0.077
EI 0.067
Respiratory 0.908
NR-Aromatase 0.024
Antiviral Yes
Prediction 0.907264