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

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Chemoinformaics analysis of barogenin


Physiochemical Properties
Molecular Weight 432.645 nRot 6
Heavy Atom Molecular Weight 388.293 nRig 22
Exact Molecular Weight 432.324 nRing 4
Solubility: LogS -4.675 nHRing 0
Solubility: LogP 3.586 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 75 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 77.6369
nHD 2 BPOL 45.8771
Medicinal Chemistry Properties
QED 0.632
Synth 4.703
Natural Product Likeliness 2.426
NR-PPAR-gamma 0.108
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.719
Pgp-sub 0.011
HIA 0.038
CACO-2 -4.783
Distribution
MDCK 0.0000213
BBB 0.848
PPB 0.905715
VDSS 1.267
Metabolism
FU 0.0349425
CYP1A2-inh 0.03
CYP1A2-sub 0.65
CYP2c19-inh 0.031
CYP2c19-sub 0.81
CYP2c9-inh 0.142
CYP2c9-sub 0.211
CYP2d6-inh 0
CYP2d6-sub 0.833
CYP3a4-inh 0.106
CYP3a4-sub 0.274
Excretion
CL 23.071
T12 0.209
Toxicity
hERG 0.013
Ames 0.01
ROA 0.939
SkinSen 0.112
Carcinogencity 0.029
EI 0.009
Respiratory 0.044
NR-Aromatase 0.039
Antiviral Prediction
Antiviral Yes
Prediction 0.743166
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A database of all the medicinal plants having PAN India presence.
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