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Chemoinformaics analysis of delta-Decalactone


Physiochemical Properties
Molecular Weight 170.252 nRot 4
Heavy Atom Molecular Weight 152.108 nRig 7
Exact Molecular Weight 170.131 nRing 1
Solubility: LogS -2.917 nHRing 1
Solubility: LogP 3.167 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 30 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 12 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 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 30.3063
nHD 0 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.479
Synth 2.645
Natural Product Likeliness 1.775
NR-PPAR-gamma 0.968
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.963
Pgp-sub 0.004
HIA 0.003
CACO-2 -4.48
Distribution
MDCK 0.0000402
BBB 0.919
PPB 0.889252
VDSS 0.651
Metabolism
FU 0.137582
CYP1A2-inh 0.286
CYP1A2-sub 0.297
CYP2c19-inh 0.094
CYP2c19-sub 0.26
CYP2c9-inh 0.049
CYP2c9-sub 0.867
CYP2d6-inh 0.078
CYP2d6-sub 0.36
CYP3a4-inh 0.211
CYP3a4-sub 0.207
Excretion
CL 8.655
T12 0.684
Toxicity
hERG 0.018
Ames 0.016
ROA 0.014
SkinSen 0.937
Carcinogencity 0.61
EI 0.903
Respiratory 0.187
NR-Aromatase 0.03
Antiviral Prediction
Antiviral No
Prediction 0.932674
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