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

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Chemoinformaics analysis of 2,3-PENTANEDIONE


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 -0.179 nHRing 0
Solubility: LogP 0.505 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 2.489
Natural Product Likeliness 0.508
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.329
Distribution
MDCK 0.0000305
BBB 0.985
PPB 0.562168
VDSS 0.31
Metabolism
FU 0.629759
CYP1A2-inh 0.292
CYP1A2-sub 0.605
CYP2c19-inh 0.06
CYP2c19-sub 0.655
CYP2c9-inh 0.012
CYP2c9-sub 0.397
CYP2d6-inh 0.006
CYP2d6-sub 0.307
CYP3a4-inh 0.006
CYP3a4-sub 0.273
Excretion
CL 7.39
T12 0.761
Toxicity
hERG 0.023
Ames 0.699
ROA 0.152
SkinSen 0.734
Carcinogencity 0.043
EI 0.992
Respiratory 0.595
NR-Aromatase 0.01
Antiviral Prediction
Antiviral No
Prediction 0.944861
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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