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

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Chemoinformaics analysis of ACETYLACETONE


Physiochemical Properties
Molecular Weight 100.117 nRot 2
Heavy Atom Molecular Weight 92.053 nRig 2
Exact Molecular Weight 100.052 nRing 0
Solubility: LogS 0.14 nHRing 0
Solubility: LogP -0.488 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 7 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 5 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 15.2883
nHD 0 BPOL 9.76166
Medicinal Chemistry Properties
QED 0.475
Synth 2.173
Natural Product Likeliness 0.486
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.012
Pgp-sub 0.54
HIA 0.006
CACO-2 -4.627
Distribution
MDCK 0.0000204
BBB 0.744
PPB 0.305082
VDSS 0.435
Metabolism
FU 0.843071
CYP1A2-inh 0.036
CYP1A2-sub 0.531
CYP2c19-inh 0.037
CYP2c19-sub 0.796
CYP2c9-inh 0.01
CYP2c9-sub 0.663
CYP2d6-inh 0.004
CYP2d6-sub 0.615
CYP3a4-inh 0.006
CYP3a4-sub 0.289
Excretion
CL 7.603
T12 0.893
Toxicity
hERG 0.053
Ames 0.017
ROA 0.702
SkinSen 0.912
Carcinogencity 0.033
EI 0.982
Respiratory 0.971
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.944861
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A database of all the medicinal plants having PAN India presence.
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