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

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Chemoinformaics analysis of BETA-HEDERIN


Physiochemical Properties
Molecular Weight 734.968 nRot 5
Heavy Atom Molecular Weight 668.44 nRig 39
Exact Molecular Weight 734.461 nRing 7
Solubility: LogS -3.427 nHRing 2
Solubility: LogP 4.361 No. of Aliphatic Rings 7
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 118 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 52 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 66 No. of Saturated Hetero Cycles 2
No. of Carbon atom 41 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 10 APOL 121.3
nHD 6 BPOL 74.0237
Medicinal Chemistry Properties
QED 0.173
Synth 5.664
Natural Product Likeliness 3.006
NR-PPAR-gamma 0.934
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.023
Pgp-sub 0.001
HIA 0.565
CACO-2 -5.447
Distribution
MDCK 0.0000251
BBB 0.047
PPB 0.963109
VDSS 0.792
Metabolism
FU 0.0643424
CYP1A2-inh 0
CYP1A2-sub 0.28
CYP2c19-inh 0.001
CYP2c19-sub 0.845
CYP2c9-inh 0.004
CYP2c9-sub 0.191
CYP2d6-inh 0.001
CYP2d6-sub 0.143
CYP3a4-inh 0.033
CYP3a4-sub 0.063
Excretion
CL 0.869
T12 0.013
Toxicity
hERG 0.001
Ames 0.096
ROA 0.134
SkinSen 0.003
Carcinogencity 0.023
EI 0.004
Respiratory 0.904
NR-Aromatase 0.818
Antiviral Prediction
Antiviral Yes
Prediction 0.856921
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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