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

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Chemoinformaics analysis of 2,3-HEPTANEDIONE


Physiochemical Properties
Molecular Weight 128.171 nRot 4
Heavy Atom Molecular Weight 116.075 nRig 2
Exact Molecular Weight 128.084 nRing 0
Solubility: LogS -1.405 nHRing 0
Solubility: LogP 1.351 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 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 21.2955
nHD 0 BPOL 13.7745
Medicinal Chemistry Properties
QED 0.535
Synth 2.18
Natural Product Likeliness 0.634
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.068
Pgp-sub 0.001
HIA 0.005
CACO-2 -4.401
Distribution
MDCK 0.000027
BBB 0.99
PPB 0.665736
VDSS 0.32
Metabolism
FU 0.553569
CYP1A2-inh 0.738
CYP1A2-sub 0.884
CYP2c19-inh 0.226
CYP2c19-sub 0.802
CYP2c9-inh 0.079
CYP2c9-sub 0.726
CYP2d6-inh 0.007
CYP2d6-sub 0.31
CYP3a4-inh 0.012
CYP3a4-sub 0.239
Excretion
CL 6.87
T12 0.781
Toxicity
hERG 0.044
Ames 0.398
ROA 0.279
SkinSen 0.824
Carcinogencity 0.093
EI 0.991
Respiratory 0.49
NR-Aromatase 0.021
Antiviral Prediction
Antiviral No
Prediction 0.952486
OSADHI

A database of all the medicinal plants having PAN India presence.
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