Chemoinformaics analysis of 3,3-DIMETHYLBICYCLO[2.2.1]HEPTAN-2-ONE


Molecular Weight 138.21 nRot 0
Heavy Atom Molecular Weight 124.098 nRig 9
Exact Molecular Weight 138.104 nRing 2
Solubility: LogS -2.435 nHRing 0
Solubility: LogP 2.022 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 10 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 25.1671
nHD 0 BPOL 14.9129
QED 0.5
Synth 4.378
Natural Product Likeliness 1.895
NR-PPAR-gamma 0.227
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.001
Pgp-sub 0
HIA 0.004
CACO-2 -4.505
MDCK 0.0000258
BBB 0.943
PPB 0.720189
VDSS 0.94
FU 0.315343
CYP1A2-inh 0.211
CYP1A2-sub 0.877
CYP2c19-inh 0.187
CYP2c19-sub 0.887
CYP2c9-inh 0.082
CYP2c9-sub 0.924
CYP2d6-inh 0.008
CYP2d6-sub 0.864
CYP3a4-inh 0.034
CYP3a4-sub 0.305
CL 15.272
T12 0.493
hERG 0.01
Ames 0.01
ROA 0.106
SkinSen 0.145
Carcinogencity 0.573
EI 0.929
Respiratory 0.909
NR-Aromatase 0.01
Antiviral No
Prediction 0.93494