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

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Chemoinformaics analysis of SAPINDIC ACID


Physiochemical Properties
Molecular Weight 454.695 nRot 1
Heavy Atom Molecular Weight 408.327 nRig 30
Exact Molecular Weight 454.345 nRing 6
Solubility: LogS -5.482 nHRing 1
Solubility: LogP 6.751 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 46 No. of Saturated Hetero Cycles 1
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 83.1785
nHD 1 BPOL 48.7515
Medicinal Chemistry Properties
QED 0.424
Synth 4.816
Natural Product Likeliness 3.239
NR-PPAR-gamma 0.972
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.016
CACO-2 -5.271
Distribution
MDCK 0.000013
BBB 0.136
PPB 0.996331
VDSS 0.991
Metabolism
FU 0.0294602
CYP1A2-inh 0.006
CYP1A2-sub 0.548
CYP2c19-inh 0.02
CYP2c19-sub 0.949
CYP2c9-inh 0.085
CYP2c9-sub 0.202
CYP2d6-inh 0.023
CYP2d6-sub 0.323
CYP3a4-inh 0.138
CYP3a4-sub 0.291
Excretion
CL 2.494
T12 0.02
Toxicity
hERG 0.002
Ames 0.033
ROA 0.143
SkinSen 0.013
Carcinogencity 0.096
EI 0.195
Respiratory 0.961
NR-Aromatase 0.711
Antiviral Prediction
Antiviral No
Prediction 0.588869
OSADHI

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