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

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Chemoinformaics analysis of 2-Dioxo-


Physiochemical Properties
Molecular Weight 442.497 nRot 3
Heavy Atom Molecular Weight 420.321 nRig 30
Exact Molecular Weight 442.131 nRing 5
Solubility: LogS -5.581 nHRing 2
Solubility: LogP 2.823 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 53 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 31 No. of Aromatic Carbocycles 2
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 21 No. of Saturated Rings 2
No. of Nitrogen atom 4 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 61.0494
nHD 2 BPOL 34.7506
Medicinal Chemistry Properties
QED 0.704
Synth 3.282
Natural Product Likeliness -1.429
NR-PPAR-gamma 0.073
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.621
Pgp-sub 0
HIA 0.006
CACO-2 -5.236
Distribution
MDCK 0.0000246
BBB 0.145
PPB 0.965432
VDSS 0.351
Metabolism
FU 0.0193711
CYP1A2-inh 0.075
CYP1A2-sub 0.578
CYP2c19-inh 0.841
CYP2c19-sub 0.901
CYP2c9-inh 0.914
CYP2c9-sub 0.98
CYP2d6-inh 0.494
CYP2d6-sub 0.092
CYP3a4-inh 0.826
CYP3a4-sub 0.866
Excretion
CL 0.961
T12 0.239
Toxicity
hERG 0.033
Ames 0.036
ROA 0.76
SkinSen 0.468
Carcinogencity 0.091
EI 0.007
Respiratory 0.027
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.744558
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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