Chemoinformaics analysis of 4,11,11-TRIMETHYL-10-METHYLIDENETRICYCLO[5.3.1.01,5]UNDECANE


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 14
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.819 nHRing 0
Solubility: LogP 4.739 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 3
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
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 0.513
Synth 5.403
Natural Product Likeliness 3.176
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.006
Pgp-sub 0
HIA 0.003
CACO-2 -4.602
MDCK 0.0000125
BBB 0.813
PPB 0.917398
VDSS 1.297
FU 0.0791413
CYP1A2-inh 0.267
CYP1A2-sub 0.763
CYP2c19-inh 0.309
CYP2c19-sub 0.95
CYP2c9-inh 0.418
CYP2c9-sub 0.895
CYP2d6-inh 0.011
CYP2d6-sub 0.883
CYP3a4-inh 0.141
CYP3a4-sub 0.297
CL 13.061
T12 0.047
hERG 0.027
Ames 0.014
ROA 0.031
SkinSen 0.227
Carcinogencity 0.078
EI 0.519
Respiratory 0.912
NR-Aromatase 0.029
Antiviral Yes
Prediction 0.930264