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

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Chemoinformaics analysis of SAGERINIC-ACID


Physiochemical Properties
Molecular Weight 720.636 nRot 12
Heavy Atom Molecular Weight 688.38 nRig 32
Exact Molecular Weight 720.169 nRing 5
Solubility: LogS -3.764 nHRing 0
Solubility: LogP 1.698 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 4
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 52 No. of Aromatic Carbocycles 4
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 36 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 24
No. of Oxygen atom 16 No. of Arom Bond 24
nHA 14 APOL 94.2894
nHD 10 BPOL 39.0466
Medicinal Chemistry Properties
QED 0.074
Synth 4.494
Natural Product Likeliness 0.526
NR-PPAR-gamma 0.463
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.993
CACO-2 -6.72
Distribution
MDCK 0.00000393
BBB 0.007
PPB 0.8928
VDSS 0.435
Metabolism
FU 0.116707
CYP1A2-inh 0.011
CYP1A2-sub 0.013
CYP2c19-inh 0.021
CYP2c19-sub 0.022
CYP2c9-inh 0.35
CYP2c9-sub 0.595
CYP2d6-inh 0
CYP2d6-sub 0.151
CYP3a4-inh 0.059
CYP3a4-sub 0.023
Excretion
CL 13.534
T12 0.936
Toxicity
hERG 0.005
Ames 0.019
ROA 0.892
SkinSen 0.911
Carcinogencity 0.098
EI 0.892
Respiratory 0.004
NR-Aromatase 0.077
Antiviral Prediction
Antiviral Yes
Prediction 0.913255
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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