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

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Chemoinformaics analysis of MUCIC-ACID


Physiochemical Properties
Molecular Weight 227.219 nRot 1
Heavy Atom Molecular Weight 218.147 nRig 16
Exact Molecular Weight 227.058 nRing 3
Solubility: LogS -3.521 nHRing 1
Solubility: LogP 3.297 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 26 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 9 No. of Saturated Hetero Cycles 0
No. of Carbon atom 13 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 13
No. of Oxygen atom 3 No. of Arom Bond 15
nHA 2 APOL 31.2171
nHD 3 BPOL 10.4669
Medicinal Chemistry Properties
QED 0.598
Synth 2.036
Natural Product Likeliness 0.764
NR-PPAR-gamma 0.163
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.001
HIA 0.146
CACO-2 -5.057
Distribution
MDCK 0.00000638
BBB 0.171
PPB 0.852295
VDSS 0.581
Metabolism
FU 0.0734254
CYP1A2-inh 0.652
CYP1A2-sub 0.17
CYP2c19-inh 0.073
CYP2c19-sub 0.051
CYP2c9-inh 0.348
CYP2c9-sub 0.111
CYP2d6-inh 0.527
CYP2d6-sub 0.106
CYP3a4-inh 0.071
CYP3a4-sub 0.052
Excretion
CL 2.235
T12 0.892
Toxicity
hERG 0.016
Ames 0.021
ROA 0.03
SkinSen 0.738
Carcinogencity 0.054
EI 0.966
Respiratory 0.964
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.688192
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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