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

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Chemoinformaics analysis of Zizyberenalic acid


Physiochemical Properties
Molecular Weight 597.801 nRot 10
Heavy Atom Molecular Weight 546.393 nRig 25
Exact Molecular Weight 597.389 nRing 4
Solubility: LogS -4.444 nHRing 3
Solubility: LogP 4.46 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 43 No. of Aromatic Carbocycles 1
nHetero 10 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 0
No. of Hydrogen atom 51 No. of Saturated Hetero Cycles 1
No. of Carbon atom 33 No. of Saturated Rings 1
No. of Nitrogen atom 5 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 6 APOL 98.6264
nHD 3 BPOL 61.5016
Medicinal Chemistry Properties
QED 0.427
Synth 5.975
Natural Product Likeliness 0.925
NR-PPAR-gamma 0.286
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.141
HIA 0.005
CACO-2 -5.325
Distribution
MDCK 0.0000135
BBB 0.222
PPB 0.876206
VDSS 1.244
Metabolism
FU 0.0317267
CYP1A2-inh 0.02
CYP1A2-sub 0.074
CYP2c19-inh 0.736
CYP2c19-sub 0.879
CYP2c9-inh 0.883
CYP2c9-sub 0.18
CYP2d6-inh 0.045
CYP2d6-sub 0.692
CYP3a4-inh 0.954
CYP3a4-sub 0.759
Excretion
CL 9.027
T12 0.305
Toxicity
hERG 0.462
Ames 0.056
ROA 0.461
SkinSen 0.102
Carcinogencity 0.626
EI 0.007
Respiratory 0.67
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.628676
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A database of all the medicinal plants having PAN India presence.
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