Chemoinformaics analysis of 6,6-DIMETHYL-2-(3-OXOBUTYL)BICYCLO[3.1.1]HEPTAN-3-ONE


Molecular Weight 208.301 nRot 3
Heavy Atom Molecular Weight 188.141 nRig 10
Exact Molecular Weight 208.146 nRing 3
Solubility: LogS -2.498 nHRing 0
Solubility: LogP 1.914 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 36.6499
nHD 0 BPOL 21.8001
QED 0.714
Synth 4.342
Natural Product Likeliness 2.105
NR-PPAR-gamma 0.006
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.039
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.609
MDCK 0.000023
BBB 0.899
PPB 0.575543
VDSS 0.624
FU 0.428433
CYP1A2-inh 0.046
CYP1A2-sub 0.617
CYP2c19-inh 0.08
CYP2c19-sub 0.907
CYP2c9-inh 0.125
CYP2c9-sub 0.886
CYP2d6-inh 0.003
CYP2d6-sub 0.867
CYP3a4-inh 0.02
CYP3a4-sub 0.35
CL 14.896
T12 0.594
hERG 0.006
Ames 0.004
ROA 0.034
SkinSen 0.091
Carcinogencity 0.082
EI 0.875
Respiratory 0.044
NR-Aromatase 0.007
Antiviral Yes
Prediction 0.731431