Chemoinformaics analysis of (1S)-1,7,7-Trimethylbicyclo[2.2.1]heptan-2-one


Molecular Weight 152.237 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 9
Exact Molecular Weight 152.12 nRing 2
Solubility: LogS -2.294 nHRing 0
Solubility: LogP 2.324 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 27 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 2
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 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 28.1707
nHD 0 BPOL 16.9193
QED 0.521
Synth 4.12
Natural Product Likeliness 2.073
NR-PPAR-gamma 0.024
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.004
Pgp-sub 0
HIA 0.006
CACO-2 -4.582
MDCK 0.0000222
BBB 0.832
PPB 0.792154
VDSS 0.842
FU 0.378267
CYP1A2-inh 0.078
CYP1A2-sub 0.76
CYP2c19-inh 0.286
CYP2c19-sub 0.94
CYP2c9-inh 0.117
CYP2c9-sub 0.841
CYP2d6-inh 0.005
CYP2d6-sub 0.629
CYP3a4-inh 0.048
CYP3a4-sub 0.397
CL 13.808
T12 0.701
hERG 0.005
Ames 0.025
ROA 0.189
SkinSen 0.051
Carcinogencity 0.425
EI 0.981
Respiratory 0.926
NR-Aromatase 0.032
Antiviral No
Prediction 0.927052