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

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Chemoinformaics analysis of Polyanthin


Physiochemical Properties
Molecular Weight 424.537 nRot 4
Heavy Atom Molecular Weight 392.281 nRig 25
Exact Molecular Weight 424.225 nRing 4
Solubility: LogS -5.565 nHRing 1
Solubility: LogP 5.082 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 63 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 5 No. of Arom Bond 11
nHA 5 APOL 68.7674
nHD 0 BPOL 39.0466
Medicinal Chemistry Properties
QED 0.368
Synth 3.917
Natural Product Likeliness 2.143
NR-PPAR-gamma 0.211
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.994
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.784
Distribution
MDCK 0.000024
BBB 0.034
PPB 0.959626
VDSS 1.444
Metabolism
FU 0.0687891
CYP1A2-inh 0.27
CYP1A2-sub 0.373
CYP2c19-inh 0.385
CYP2c19-sub 0.197
CYP2c9-inh 0.426
CYP2c9-sub 0.819
CYP2d6-inh 0.287
CYP2d6-sub 0.87
CYP3a4-inh 0.401
CYP3a4-sub 0.38
Excretion
CL 3.616
T12 0.117
Toxicity
hERG 0.173
Ames 0.019
ROA 0.026
SkinSen 0.354
Carcinogencity 0.093
EI 0.21
Respiratory 0.446
NR-Aromatase 0.545
Antiviral Prediction
Antiviral Yes
Prediction 0.65127
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A database of all the medicinal plants having PAN India presence.
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