Chemoinformaics analysis of (1S,2S,8R)-2,6,7,7-tetramethyltricyclo[6.2.1.01,5]undecane


Molecular Weight 206.373 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 13
Exact Molecular Weight 206.203 nRing 3
Solubility: LogS -6.144 nHRing 0
Solubility: LogP 5.192 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 41 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 26 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 42.3866
nHD 0 BPOL 26.0834
QED 0.547
Synth 5.363
Natural Product Likeliness 2.629
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.023
Pgp-sub 0
HIA 0.005
CACO-2 -4.672
MDCK 0.0000151
BBB 0.804
PPB 0.968525
VDSS 1.795
FU 0.034034
CYP1A2-inh 0.212
CYP1A2-sub 0.595
CYP2c19-inh 0.306
CYP2c19-sub 0.948
CYP2c9-inh 0.422
CYP2c9-sub 0.768
CYP2d6-inh 0.053
CYP2d6-sub 0.859
CYP3a4-inh 0.386
CYP3a4-sub 0.317
CL 15.501
T12 0.065
hERG 0.015
Ames 0.004
ROA 0.049
SkinSen 0.23
Carcinogencity 0.023
EI 0.961
Respiratory 0.783
NR-Aromatase 0.011
Antiviral Yes
Prediction 0.928645