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

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Chemoinformaics analysis of Isodonoic acid


Physiochemical Properties
Molecular Weight 420.458 nRot 2
Heavy Atom Molecular Weight 392.234 nRig 25
Exact Molecular Weight 420.178 nRing 4
Solubility: LogS -3.735 nHRing 1
Solubility: LogP 1.665 No. of Aliphatic Rings 4
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 58 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 3
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 8 No. of Arom Bond 0
nHA 7 APOL 61.8262
nHD 2 BPOL 35.0338
Medicinal Chemistry Properties
QED 0.391
Synth 6.379
Natural Product Likeliness 3.531
NR-PPAR-gamma 0.103
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.585
HIA 0.012
CACO-2 -5.796
Distribution
MDCK 0.00010694
BBB 0.226
PPB 0.448998
VDSS 0.361
Metabolism
FU 0.63161
CYP1A2-inh 0.003
CYP1A2-sub 0.11
CYP2c19-inh 0.012
CYP2c19-sub 0.118
CYP2c9-inh 0.01
CYP2c9-sub 0.082
CYP2d6-inh 0.011
CYP2d6-sub 0.085
CYP3a4-inh 0.064
CYP3a4-sub 0.133
Excretion
CL 2.59
T12 0.119
Toxicity
hERG 0.006
Ames 0.735
ROA 0.52
SkinSen 0.388
Carcinogencity 0.659
EI 0.031
Respiratory 0.986
NR-Aromatase 0.274
Antiviral Prediction
Antiviral Yes
Prediction 0.63259
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A database of all the medicinal plants having PAN India presence.
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