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

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Chemoinformaics analysis of Diandraflavone


Physiochemical Properties
Molecular Weight 576.551 nRot 6
Heavy Atom Molecular Weight 544.295 nRig 30
Exact Molecular Weight 576.184 nRing 5
Solubility: LogS -4.057 nHRing 3
Solubility: LogP 0.395 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 73 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 2
nHetero 13 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 2
No. of Carbon atom 28 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 13 No. of Arom Bond 17
nHA 13 APOL 78.5234
nHD 7 BPOL 41.6506
Medicinal Chemistry Properties
QED 0.205
Synth 4.668
Natural Product Likeliness 2.018
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.988
HIA 0.892
CACO-2 -5.991
Distribution
MDCK 0.0000735
BBB 0.377
PPB 0.69815
VDSS 0.674
Metabolism
FU 0.192154
CYP1A2-inh 0.01
CYP1A2-sub 0.085
CYP2c19-inh 0.007
CYP2c19-sub 0.54
CYP2c9-inh 0.001
CYP2c9-sub 0.604
CYP2d6-inh 0.002
CYP2d6-sub 0.208
CYP3a4-inh 0.008
CYP3a4-sub 0.035
Excretion
CL 1.887
T12 0.136
Toxicity
hERG 0.048
Ames 0.682
ROA 0.121
SkinSen 0.031
Carcinogencity 0.855
EI 0.006
Respiratory 0.047
NR-Aromatase 0.935
Antiviral Prediction
Antiviral Yes
Prediction 0.853199
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A database of all the medicinal plants having PAN India presence.
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