Chemoinformaics analysis of 4,7,7-Trimethylbicyclo[3.2.0]hept-3-en-6-one


Molecular Weight 150.221 nRot 0
Heavy Atom Molecular Weight 136.109 nRig 9
Exact Molecular Weight 150.104 nRing 2
Solubility: LogS -3.166 nHRing 0
Solubility: LogP 2.786 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
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 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 1
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 0.518
Synth 3.66
Natural Product Likeliness 1.873
NR-PPAR-gamma 0.009
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.418
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.55
MDCK 0.0000293
BBB 0.227
PPB 0.884169
VDSS 0.979
FU 0.19093
CYP1A2-inh 0.572
CYP1A2-sub 0.796
CYP2c19-inh 0.557
CYP2c19-sub 0.888
CYP2c9-inh 0.123
CYP2c9-sub 0.5
CYP2d6-inh 0.11
CYP2d6-sub 0.484
CYP3a4-inh 0.022
CYP3a4-sub 0.479
CL 4.694
T12 0.179
hERG 0.016
Ames 0.01
ROA 0.053
SkinSen 0.219
Carcinogencity 0.177
EI 0.542
Respiratory 0.956
NR-Aromatase 0.08
Antiviral No
Prediction 0.929157