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

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Chemoinformaics analysis of Bis(Acetic Acid)


Physiochemical Properties
Molecular Weight 1219.19 nRot 25
Heavy Atom Molecular Weight 1168.79 nRig 56
Exact Molecular Weight 1218.26 nRing 8
Solubility: LogS -3.227 nHRing 0
Solubility: LogP 6.607 No. of Aliphatic Rings 0
Acid Count 4 No. of Aromatic Rings 8
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 136 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 86 No. of Aromatic Carbocycles 8
nHetero 30 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 56 No. of Saturated Rings 0
No. of Nitrogen atom 8 No. of Arom Atom 44
No. of Oxygen atom 20 No. of Arom Bond 46
nHA 22 APOL 157.5
nHD 10 BPOL 81.9203
Medicinal Chemistry Properties
QED 0.014
Synth 4.394
Natural Product Likeliness -0.359
NR-PPAR-gamma 0.122
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.999
HIA 0.997
CACO-2 -6.416
Distribution
MDCK 0.00000697
BBB 0
PPB 1.09204
VDSS 0.214
Metabolism
FU 0.00257882
CYP1A2-inh 0.144
CYP1A2-sub 0.122
CYP2c19-inh 0.014
CYP2c19-sub 0.042
CYP2c9-inh 0.058
CYP2c9-sub 0.165
CYP2d6-inh 0
CYP2d6-sub 0.089
CYP3a4-inh 0.005
CYP3a4-sub 0.002
Excretion
CL 0.562
T12 0.638
Toxicity
hERG 0.007
Ames 0.247
ROA 0.001
SkinSen 0.822
Carcinogencity 0.383
EI 0.067
Respiratory 0.218
NR-Aromatase 0.046
Antiviral Prediction
Antiviral Yes
Prediction 0.706782
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A database of all the medicinal plants having PAN India presence.
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