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

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Chemoinformaics analysis of ZEYLANONE


Physiochemical Properties
Molecular Weight 374.348 nRot 0
Heavy Atom Molecular Weight 360.236 nRig 27
Exact Molecular Weight 374.079 nRing 5
Solubility: LogS -4.099 nHRing 0
Solubility: LogP 4.596 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 28 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 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 50.8871
nHD 2 BPOL 17.5169
Medicinal Chemistry Properties
QED 0.448
Synth 3.645
Natural Product Likeliness 1.674
NR-PPAR-gamma 0.961
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.082
Pgp-sub 0.001
HIA 0.103
CACO-2 -5.476
Distribution
MDCK 0.0000128
BBB 0.004
PPB 1.00865
VDSS 0.348
Metabolism
FU 0.014572
CYP1A2-inh 0.855
CYP1A2-sub 0.664
CYP2c19-inh 0.293
CYP2c19-sub 0.085
CYP2c9-inh 0.835
CYP2c9-sub 0.704
CYP2d6-inh 0.425
CYP2d6-sub 0.164
CYP3a4-inh 0.337
CYP3a4-sub 0.246
Excretion
CL 3.208
T12 0.245
Toxicity
hERG 0.007
Ames 0.849
ROA 0.441
SkinSen 0.828
Carcinogencity 0.813
EI 0.507
Respiratory 0.151
NR-Aromatase 0.852
Antiviral Prediction
Antiviral Yes
Prediction 0.716129
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A database of all the medicinal plants having PAN India presence.
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