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

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Chemoinformaics analysis of Prenyl Apigenin


Physiochemical Properties
Molecular Weight 338.359 nRot 3
Heavy Atom Molecular Weight 320.215 nRig 19
Exact Molecular Weight 338.115 nRing 3
Solubility: LogS -3.317 nHRing 1
Solubility: LogP 4.584 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 5 No. of Arom Bond 17
nHA 5 APOL 49.4123
nHD 3 BPOL 20.6617
Medicinal Chemistry Properties
QED 0.626
Synth 2.651
Natural Product Likeliness 1.835
NR-PPAR-gamma 0.963
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.011
Pgp-sub 0.7
HIA 0.007
CACO-2 -4.858
Distribution
MDCK 0.0000135
BBB 0.015
PPB 0.978667
VDSS 0.705
Metabolism
FU 0.0328662
CYP1A2-inh 0.968
CYP1A2-sub 0.158
CYP2c19-inh 0.937
CYP2c19-sub 0.054
CYP2c9-inh 0.841
CYP2c9-sub 0.953
CYP2d6-inh 0.912
CYP2d6-sub 0.535
CYP3a4-inh 0.72
CYP3a4-sub 0.098
Excretion
CL 7.681
T12 0.798
Toxicity
hERG 0.021
Ames 0.606
ROA 0.097
SkinSen 0.836
Carcinogencity 0.189
EI 0.906
Respiratory 0.21
NR-Aromatase 0.94
Antiviral Prediction
Antiviral Yes
Prediction 0.763683
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