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

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Chemoinformaics analysis of Herbacetin


Physiochemical Properties
Molecular Weight 302.238 nRot 1
Heavy Atom Molecular Weight 292.158 nRig 11
Exact Molecular Weight 302.043 nRing 3
Solubility: LogS -4.859 nHRing 1
Solubility: LogP 4.452 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 2
nHetero 7 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 7 No. of Arom Bond 17
nHA 7 APOL 37.3319
nHD 5 BPOL 12.6361
Medicinal Chemistry Properties
QED 0.56
Synth 3.109
Natural Product Likeliness 1.15
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.834
Pgp-sub 0.009
HIA 0.003
CACO-2 -4.583
Distribution
MDCK 0.0000229
BBB 0.401
PPB 0.968863
VDSS 4.333
Metabolism
FU 0.0339354
CYP1A2-inh 0.875
CYP1A2-sub 0.812
CYP2c19-inh 0.627
CYP2c19-sub 0.908
CYP2c9-inh 0.324
CYP2c9-sub 0.608
CYP2d6-inh 0.404
CYP2d6-sub 0.867
CYP3a4-inh 0.348
CYP3a4-sub 0.578
Excretion
CL 9.906
T12 0.161
Toxicity
hERG 0.026
Ames 0.009
ROA 0.061
SkinSen 0.94
Carcinogencity 0.163
EI 0.981
Respiratory 0.62
NR-Aromatase 0.016
Antiviral Prediction
Antiviral Yes
Prediction 0.733816
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A database of all the medicinal plants having PAN India presence.
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