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

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Chemoinformaics analysis of HOKBUSINE-A


Physiochemical Properties
Molecular Weight 603.709 nRot 8
Heavy Atom Molecular Weight 558.349 nRig 31
Exact Molecular Weight 603.304 nRing 7
Solubility: LogS -3.415 nHRing 1
Solubility: LogP 1.187 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 88 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 43 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 45 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 11 APOL 92.5657
nHD 3 BPOL 58.1383
Medicinal Chemistry Properties
QED 0.355
Synth 7.265
Natural Product Likeliness 3.078
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.998
Pgp-sub 0.968
HIA 0.98
CACO-2 -5.326
Distribution
MDCK 0.000084
BBB 0.093
PPB 0.177599
VDSS 1.621
Metabolism
FU 0.588556
CYP1A2-inh 0.001
CYP1A2-sub 0.46
CYP2c19-inh 0.001
CYP2c19-sub 0.867
CYP2c9-inh 0.001
CYP2c9-sub 0.013
CYP2d6-inh 0.009
CYP2d6-sub 0.417
CYP3a4-inh 0.031
CYP3a4-sub 0.57
Excretion
CL 6.797
T12 0.01
Toxicity
hERG 0.167
Ames 0.062
ROA 0.74
SkinSen 0.023
Carcinogencity 0.005
EI 0.003
Respiratory 0.971
NR-Aromatase 0.016
Antiviral Prediction
Antiviral Yes
Prediction 0.859956
OSADHI

A database of all the medicinal plants having PAN India presence.
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