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

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Chemoinformaics analysis of Agathalic acid


Physiochemical Properties
Molecular Weight 318.457 nRot 5
Heavy Atom Molecular Weight 288.217 nRig 15
Exact Molecular Weight 318.219 nRing 2
Solubility: LogS -3.892 nHRing 0
Solubility: LogP 3.83 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 55.8098
nHD 1 BPOL 31.8322
Medicinal Chemistry Properties
QED 0.586
Synth 4.436
Natural Product Likeliness 3.248
NR-PPAR-gamma 0.979
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.005
CACO-2 -5.285
Distribution
MDCK 0.0000162
BBB 0.027
PPB 0.737487
VDSS 0.455
Metabolism
FU 0.160523
CYP1A2-inh 0.01
CYP1A2-sub 0.138
CYP2c19-inh 0.015
CYP2c19-sub 0.401
CYP2c9-inh 0.023
CYP2c9-sub 0.743
CYP2d6-inh 0.011
CYP2d6-sub 0.066
CYP3a4-inh 0.581
CYP3a4-sub 0.136
Excretion
CL 3.191
T12 0.786
Toxicity
hERG 0.013
Ames 0.105
ROA 0.046
SkinSen 0.953
Carcinogencity 0.214
EI 0.97
Respiratory 0.973
NR-Aromatase 0.613
Antiviral Prediction
Antiviral Yes
Prediction 0.595156
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A database of all the medicinal plants having PAN India presence.
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