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

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Chemoinformaics analysis of SALIREPOSIDE


Physiochemical Properties
Molecular Weight 406.387 nRot 6
Heavy Atom Molecular Weight 384.211 nRig 19
Exact Molecular Weight 406.126 nRing 3
Solubility: LogS -2.231 nHRing 1
Solubility: LogP 0.725 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 51 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 29 No. of Aromatic Carbocycles 2
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 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 12
No. of Oxygen atom 9 No. of Arom Bond 12
nHA 9 APOL 55.2874
nHD 5 BPOL 28.1466
Medicinal Chemistry Properties
QED 0.416
Synth 3.461
Natural Product Likeliness 1.224
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.002
Pgp-sub 0.014
HIA 0.79
CACO-2 -6.108
Distribution
MDCK 0.0000742
BBB 0.719
PPB 0.868816
VDSS 0.47
Metabolism
FU 0.162848
CYP1A2-inh 0.071
CYP1A2-sub 0.037
CYP2c19-inh 0.016
CYP2c19-sub 0.073
CYP2c9-inh 0.003
CYP2c9-sub 0.134
CYP2d6-inh 0.079
CYP2d6-sub 0.23
CYP3a4-inh 0.007
CYP3a4-sub 0.069
Excretion
CL 6.055
T12 0.794
Toxicity
hERG 0.059
Ames 0.3
ROA 0.029
SkinSen 0.053
Carcinogencity 0.548
EI 0.026
Respiratory 0.011
NR-Aromatase 0.198
Antiviral Prediction
Antiviral Yes
Prediction 0.602106
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A database of all the medicinal plants having PAN India presence.
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