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

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Chemoinformaics analysis of Acetic Acid


Physiochemical Properties
Molecular Weight 60.052 nRot 0
Heavy Atom Molecular Weight 56.02 nRig 1
Exact Molecular Weight 60.0211 nRing 0
Solubility: LogS 0.888 nHRing 0
Solubility: LogP -0.18 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 8 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 4 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 4 No. of Saturated Hetero Cycles 0
No. of Carbon atom 2 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 7.61117
nHD 1 BPOL 4.88083
Medicinal Chemistry Properties
QED 0.43
Synth 1.515
Natural Product Likeliness 0.471
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.173
HIA 0.008
CACO-2 -5.218
Distribution
MDCK 0.00216227
BBB 0.923
PPB 0.116297
VDSS 0.323
Metabolism
FU 0.798617
CYP1A2-inh 0.021
CYP1A2-sub 0.101
CYP2c19-inh 0.026
CYP2c19-sub 0.059
CYP2c9-inh 0.004
CYP2c9-sub 0.284
CYP2d6-inh 0.041
CYP2d6-sub 0.111
CYP3a4-inh 0.015
CYP3a4-sub 0.047
Excretion
CL 1.609
T12 0.791
Toxicity
hERG 0.01
Ames 0.02
ROA 0.037
SkinSen 0.311
Carcinogencity 0.033
EI 0.942
Respiratory 0.039
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.901667
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A database of all the medicinal plants having PAN India presence.
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