Chemoinformaics analysis of gamma-Dodecalactone


Molecular Weight 198.306 nRot 7
Heavy Atom Molecular Weight 176.13 nRig 1
Exact Molecular Weight 198.162 nRing 1
Solubility: LogS -4.419 nHRing 1
Solubility: LogP 4.609 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 36 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 14 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 36.3134
nHD 0 BPOL 24.6746
QED 0.468
Synth 3.1
Natural Product Likeliness 1.157
NR-PPAR-gamma 0.021
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Pgp-inh 0.269
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.571
MDCK 0.0000126
BBB 0.353
PPB 0.956394
VDSS 1.303
FU 0.0270877
CYP1A2-inh 0.254
CYP1A2-sub 0.515
CYP2c19-inh 0.322
CYP2c19-sub 0.842
CYP2c9-inh 0.277
CYP2c9-sub 0.896
CYP2d6-inh 0.067
CYP2d6-sub 0.188
CYP3a4-inh 0.484
CYP3a4-sub 0.111
CL 9.17
T12 0.342
hERG 0.051
Ames 0.002
ROA 0.006
SkinSen 0.821
Carcinogencity 0.044
EI 0.9
Respiratory 0.024
NR-Aromatase 0.018
Antiviral Yes
Prediction 0.649731