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

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Chemoinformaics analysis of Isosalicin


Physiochemical Properties
Molecular Weight 286.28 nRot 4
Heavy Atom Molecular Weight 268.136 nRig 12
Exact Molecular Weight 286.105 nRing 2
Solubility: LogS -2.514 nHRing 1
Solubility: LogP 1.908 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 1
No. of Carbon atom 13 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 39.3263
nHD 5 BPOL 21.5297
Medicinal Chemistry Properties
QED 0.703
Synth 1.939
Natural Product Likeliness 0.573
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.058
Pgp-sub 0.016
HIA 0.005
CACO-2 -4.71
Distribution
MDCK 0.0000352
BBB 0.423
PPB 0.750377
VDSS 0.908
Metabolism
FU 0.209093
CYP1A2-inh 0.982
CYP1A2-sub 0.964
CYP2c19-inh 0.534
CYP2c19-sub 0.735
CYP2c9-inh 0.062
CYP2c9-sub 0.893
CYP2d6-inh 0.665
CYP2d6-sub 0.924
CYP3a4-inh 0.301
CYP3a4-sub 0.444
Excretion
CL 11.086
T12 0.692
Toxicity
hERG 0.212
Ames 0.172
ROA 0.103
SkinSen 0.336
Carcinogencity 0.3
EI 0.977
Respiratory 0.159
NR-Aromatase 0.06
Antiviral Prediction
Antiviral Yes
Prediction 0.811601
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A database of all the medicinal plants having PAN India presence.
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