Chemoinformaics analysis of (1R,7R,10R)-4,10,11,11-TETRAMETHYLTRICYCLO[5.3.1.01,5]UNDEC-4-ENE


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.612 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 5.317
Natural Product Likeliness 3.403
NR-PPAR-gamma 0.014
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.169
Pgp-sub 0
HIA 0.004
CACO-2 -4.627
MDCK 0.0000143
BBB 0.506
PPB 0.980756
VDSS 4.026
FU 0.0210819
CYP1A2-inh 0.263
CYP1A2-sub 0.639
CYP2c19-inh 0.435
CYP2c19-sub 0.945
CYP2c9-inh 0.426
CYP2c9-sub 0.879
CYP2d6-inh 0.02
CYP2d6-sub 0.712
CYP3a4-inh 0.106
CYP3a4-sub 0.276
CL 16.041
T12 0.045
hERG 0.014
Ames 0.006
ROA 0.027
SkinSen 0.207
Carcinogencity 0.075
EI 0.909
Respiratory 0.864
NR-Aromatase 0.141
Antiviral Yes
Prediction 0.930264