Chemoinformaics analysis of 6,10-Dimethyl-bicyclo[4.4.0]dec-10-en-3-one


Molecular Weight 178.275 nRot 0
Heavy Atom Molecular Weight 160.131 nRig 12
Exact Molecular Weight 178.136 nRing 2
Solubility: LogS -2.786 nHRing 0
Solubility: LogP 2.757 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 32.8443
nHD 0 BPOL 18.9257
QED 0.52
Synth 3.551
Natural Product Likeliness 2.269
NR-PPAR-gamma 0.958
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Pgp-inh 0.751
Pgp-sub 0.001
HIA 0.004
CACO-2 -4.644
MDCK 0.0000185
BBB 0.963
PPB 0.825147
VDSS 1.443
FU 0.117958
CYP1A2-inh 0.092
CYP1A2-sub 0.484
CYP2c19-inh 0.209
CYP2c19-sub 0.842
CYP2c9-inh 0.106
CYP2c9-sub 0.5
CYP2d6-inh 0.013
CYP2d6-sub 0.215
CYP3a4-inh 0.098
CYP3a4-sub 0.347
CL 9.81
T12 0.827
hERG 0.009
Ames 0.458
ROA 0.1
SkinSen 0.468
Carcinogencity 0.2
EI 0.979
Respiratory 0.958
NR-Aromatase 0.037
Antiviral No
Prediction 0.688657