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

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Chemoinformaics analysis of CARBOXYLIC-ACIDS


Physiochemical Properties
Molecular Weight 528.903 nRot 32
Heavy Atom Molecular Weight 460.359 nRig 0
Exact Molecular Weight 528.512 nRing 0
Solubility: LogS -7.21 nHRing 0
Solubility: LogP 11.437 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 105 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 37 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 68 No. of Saturated Hetero Cycles 0
No. of Carbon atom 33 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 4 No. of Arom Bond 0
nHA 4 APOL 103.66
nHD 0 BPOL 75.1621
Medicinal Chemistry Properties
QED 0.081
Synth 2.256
Natural Product Likeliness -0.049
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0
CACO-2 -5.226
Distribution
MDCK 0.0000122
BBB 0.001
PPB 0.990198
VDSS 1.72
Metabolism
FU 0.00837861
CYP1A2-inh 0.048
CYP1A2-sub 0.104
CYP2c19-inh 0.119
CYP2c19-sub 0.058
CYP2c9-inh 0.065
CYP2c9-sub 0.032
CYP2d6-inh 0.041
CYP2d6-sub 0.004
CYP3a4-inh 0.213
CYP3a4-sub 0.02
Excretion
CL 6.034
T12 0.028
Toxicity
hERG 0.54
Ames 0.009
ROA 0.014
SkinSen 0.78
Carcinogencity 0.084
EI 0.888
Respiratory 0.073
NR-Aromatase 0.246
Antiviral Prediction
Antiviral Yes
Prediction 0.552589
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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