Chemoinformaics analysis of (1R,2R,5S,7S)-2,6,6-TRIMETHYL-8-METHYLIDENETRICYCLO[5.2.2.01,5]UNDECANE


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 14
Exact Molecular Weight 204.188 nRing 4
Solubility: LogS -5.428 nHRing 0
Solubility: LogP 4.752 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
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 4
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 4
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 5.486
Natural Product Likeliness 3.341
NR-PPAR-gamma 0.005
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.002
Pgp-sub 0
HIA 0.003
CACO-2 -4.676
MDCK 0.0000162
BBB 0.945
PPB 0.867701
VDSS 0.985
FU 0.077902
CYP1A2-inh 0.21
CYP1A2-sub 0.34
CYP2c19-inh 0.216
CYP2c19-sub 0.903
CYP2c9-inh 0.464
CYP2c9-sub 0.5
CYP2d6-inh 0.03
CYP2d6-sub 0.851
CYP3a4-inh 0.208
CYP3a4-sub 0.268
CL 9.941
T12 0.047
hERG 0.003
Ames 0.009
ROA 0.083
SkinSen 0.026
Carcinogencity 0.023
EI 0.909
Respiratory 0.954
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.930264