Chemoinformaics analysis of (1S,6S,7R)-2,6,8,8-Tetramethyltricyclo[5.2.2.01,6]undec-2-ene


Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 204.188 nRing 3
Solubility: LogS -5.231 nHRing 0
Solubility: LogP 4.992 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 4.99
Natural Product Likeliness 2.957
NR-PPAR-gamma 0.01
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.02
Pgp-sub 0
HIA 0.005
CACO-2 -4.576
MDCK 0.0000124
BBB 0.163
PPB 0.977631
VDSS 2.672
FU 0.0340985
CYP1A2-inh 0.157
CYP1A2-sub 0.592
CYP2c19-inh 0.421
CYP2c19-sub 0.947
CYP2c9-inh 0.321
CYP2c9-sub 0.738
CYP2d6-inh 0.047
CYP2d6-sub 0.569
CYP3a4-inh 0.2
CYP3a4-sub 0.231
CL 12.646
T12 0.057
hERG 0.014
Ames 0.009
ROA 0.13
SkinSen 0.066
Carcinogencity 0.127
EI 0.917
Respiratory 0.955
NR-Aromatase 0.585
Antiviral Yes
Prediction 0.928264