Chemoinformaics analysis of (6r)-tricyclo[5.2.1.02,6]decan-8-one


Molecular Weight 150.221 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 13
Exact Molecular Weight 150.104 nRing 3
Solubility: LogS -2.52 nHRing 0
Solubility: LogP 2.167 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 25 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 26.8371
nHD 0 BPOL 14.9129
QED 0.516
Synth 4.427
Natural Product Likeliness 1.845
NR-PPAR-gamma 0.003
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0
Pgp-sub 0.001
HIA 0.007
CACO-2 -4.588
MDCK 0.0000418
BBB 0.967
PPB 0.628908
VDSS 1.158
FU 0.308615
CYP1A2-inh 0.327
CYP1A2-sub 0.894
CYP2c19-inh 0.149
CYP2c19-sub 0.837
CYP2c9-inh 0.151
CYP2c9-sub 0.821
CYP2d6-inh 0.008
CYP2d6-sub 0.749
CYP3a4-inh 0.11
CYP3a4-sub 0.374
CL 17.514
T12 0.647
hERG 0.02
Ames 0.018
ROA 0.077
SkinSen 0.149
Carcinogencity 0.325
EI 0.908
Respiratory 0.216
NR-Aromatase 0.007
Antiviral No
Prediction 0.928547