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

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Chemoinformaics analysis of Deoxyschisandrin


Physiochemical Properties
Molecular Weight 416.514 nRot 6
Heavy Atom Molecular Weight 384.258 nRig 18
Exact Molecular Weight 416.22 nRing 3
Solubility: LogS -5.152 nHRing 0
Solubility: LogP 4.436 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 62 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 24 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 66.2294
nHD 0 BPOL 42.5186
Medicinal Chemistry Properties
QED 0.676
Synth 3.258
Natural Product Likeliness 0.795
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.989
Pgp-sub 0.004
HIA 0.006
CACO-2 -4.783
Distribution
MDCK 0.0000296
BBB 0.054
PPB 0.696402
VDSS 0.684
Metabolism
FU 0.199757
CYP1A2-inh 0.077
CYP1A2-sub 0.988
CYP2c19-inh 0.416
CYP2c19-sub 0.948
CYP2c9-inh 0.125
CYP2c9-sub 0.888
CYP2d6-inh 0.001
CYP2d6-sub 0.925
CYP3a4-inh 0.666
CYP3a4-sub 0.91
Excretion
CL 5.617
T12 0.114
Toxicity
hERG 0.37
Ames 0.088
ROA 0.211
SkinSen 0.61
Carcinogencity 0.043
EI 0.101
Respiratory 0.045
NR-Aromatase 0.87
Antiviral Prediction
Antiviral Yes
Prediction 0.660774
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A database of all the medicinal plants having PAN India presence.
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