OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of 2,5-Hexanedione


Physiochemical Properties
Molecular Weight 114.144 nRot 3
Heavy Atom Molecular Weight 104.064 nRig 2
Exact Molecular Weight 114.068 nRing 0
Solubility: LogS 0.177 nHRing 0
Solubility: LogP -0.553 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 18 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 8 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 18.2919
nHD 0 BPOL 11.7681
Medicinal Chemistry Properties
QED 0.547
Synth 2.011
Natural Product Likeliness 0.348
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.043
Pgp-sub 0.186
HIA 0.005
CACO-2 -4.458
Distribution
MDCK 0.0000209
BBB 0.887
PPB 0.411207
VDSS 0.437
Metabolism
FU 0.772708
CYP1A2-inh 0.057
CYP1A2-sub 0.853
CYP2c19-inh 0.046
CYP2c19-sub 0.801
CYP2c9-inh 0.011
CYP2c9-sub 0.857
CYP2d6-inh 0.009
CYP2d6-sub 0.881
CYP3a4-inh 0.006
CYP3a4-sub 0.213
Excretion
CL 7.24
T12 0.841
Toxicity
hERG 0.023
Ames 0.01
ROA 0.016
SkinSen 0.306
Carcinogencity 0.068
EI 0.977
Respiratory 0.012
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.945276
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