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

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Chemoinformaics analysis of Zedoarol


Physiochemical Properties
Molecular Weight 246.306 nRot 0
Heavy Atom Molecular Weight 228.162 nRig 17
Exact Molecular Weight 246.126 nRing 3
Solubility: LogS -4.032 nHRing 1
Solubility: LogP 2.616 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 36 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 18 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 3 No. of Arom Bond 5
nHA 3 APOL 39.4583
nHD 1 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.716
Synth 4.531
Natural Product Likeliness 2.887
NR-PPAR-gamma 0.073
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.001
HIA 0.012
CACO-2 -4.595
Distribution
MDCK 0.0000174
BBB 0.88
PPB 0.841196
VDSS 2.224
Metabolism
FU 0.112392
CYP1A2-inh 0.286
CYP1A2-sub 0.447
CYP2c19-inh 0.153
CYP2c19-sub 0.694
CYP2c9-inh 0.154
CYP2c9-sub 0.154
CYP2d6-inh 0.024
CYP2d6-sub 0.695
CYP3a4-inh 0.163
CYP3a4-sub 0.314
Excretion
CL 8.95
T12 0.104
Toxicity
hERG 0.015
Ames 0.104
ROA 0.926
SkinSen 0.078
Carcinogencity 0.83
EI 0.012
Respiratory 0.968
NR-Aromatase 0.718
Antiviral Prediction
Antiviral Yes
Prediction 0.693202
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A database of all the medicinal plants having PAN India presence.
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