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

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Chemoinformaics analysis of Belamcandal


Physiochemical Properties
Molecular Weight 528.73 nRot 12
Heavy Atom Molecular Weight 480.346 nRig 18
Exact Molecular Weight 528.345 nRing 2
Solubility: LogS -4.421 nHRing 0
Solubility: LogP 3.755 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 86 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 38 No. of Aromatic Carbocycles 0
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 32 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 6 APOL 90.2581
nHD 3 BPOL 51.6259
Medicinal Chemistry Properties
QED 0.101
Synth 5.687
Natural Product Likeliness 3.649
NR-PPAR-gamma 0.253
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.016
Pgp-sub 0.609
HIA 0.035
CACO-2 -4.768
Distribution
MDCK 0.0000158
BBB 0.302
PPB 0.942709
VDSS 1.365
Metabolism
FU 0.0413499
CYP1A2-inh 0.17
CYP1A2-sub 0.111
CYP2c19-inh 0.203
CYP2c19-sub 0.302
CYP2c9-inh 0.174
CYP2c9-sub 0.543
CYP2d6-inh 0.159
CYP2d6-sub 0.072
CYP3a4-inh 0.869
CYP3a4-sub 0.265
Excretion
CL 6.715
T12 0.178
Toxicity
hERG 0.163
Ames 0.167
ROA 0.906
SkinSen 0.762
Carcinogencity 0.948
EI 0.011
Respiratory 0.974
NR-Aromatase 0.884
Antiviral Prediction
Antiviral Yes
Prediction 0.735306
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A database of all the medicinal plants having PAN India presence.
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