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

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Chemoinformaics analysis of Cassiaside


Physiochemical Properties
Molecular Weight 404.371 nRot 3
Heavy Atom Molecular Weight 384.211 nRig 23
Exact Molecular Weight 404.111 nRing 4
Solubility: LogS -3.573 nHRing 2
Solubility: LogP 1.068 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 9 No. of Arom Bond 16
nHA 9 APOL 53.9539
nHD 5 BPOL 26.1401
Medicinal Chemistry Properties
QED 0.384
Synth 3.942
Natural Product Likeliness 2.073
NR-PPAR-gamma 0.824
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.689
HIA 0.456
CACO-2 -5.866
Distribution
MDCK 0.0000123
BBB 0.084
PPB 0.762908
VDSS 0.833
Metabolism
FU 0.157812
CYP1A2-inh 0.275
CYP1A2-sub 0.273
CYP2c19-inh 0.021
CYP2c19-sub 0.238
CYP2c9-inh 0.015
CYP2c9-sub 0.426
CYP2d6-inh 0.037
CYP2d6-sub 0.211
CYP3a4-inh 0.028
CYP3a4-sub 0.036
Excretion
CL 2.056
T12 0.681
Toxicity
hERG 0.102
Ames 0.681
ROA 0.02
SkinSen 0.615
Carcinogencity 0.641
EI 0.099
Respiratory 0.033
NR-Aromatase 0.387
Antiviral Prediction
Antiviral Yes
Prediction 0.903488
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A database of all the medicinal plants having PAN India presence.
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