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

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Chemoinformaics analysis of DEMETHYLNOBILETIN


Physiochemical Properties
Molecular Weight 388.372 nRot 6
Heavy Atom Molecular Weight 368.212 nRig 18
Exact Molecular Weight 388.116 nRing 3
Solubility: LogS -4.393 nHRing 1
Solubility: LogP 2.967 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 48 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 8 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 8 No. of Arom Bond 17
nHA 8 APOL 53.1519
nHD 1 BPOL 31.3481
Medicinal Chemistry Properties
QED 0.688
Synth 2.46
Natural Product Likeliness 1.083
NR-PPAR-gamma 0.595
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.999
Pgp-sub 0
HIA 0.017
CACO-2 -4.609
Distribution
MDCK 0.0000266
BBB 0.021
PPB 0.731702
VDSS 0.959
Metabolism
FU 0.26835
CYP1A2-inh 0.288
CYP1A2-sub 0.986
CYP2c19-inh 0.397
CYP2c19-sub 0.857
CYP2c9-inh 0.713
CYP2c9-sub 0.897
CYP2d6-inh 0.009
CYP2d6-sub 0.903
CYP3a4-inh 0.436
CYP3a4-sub 0.677
Excretion
CL 4.667
T12 0.542
Toxicity
hERG 0.279
Ames 0.284
ROA 0.355
SkinSen 0.391
Carcinogencity 0.042
EI 0.047
Respiratory 0.125
NR-Aromatase 0.864
Antiviral Prediction
Antiviral Yes
Prediction 0.973091
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A database of all the medicinal plants having PAN India presence.
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