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

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Chemoinformaics analysis of Aldobiouronic acid


Physiochemical Properties
Molecular Weight 326.254 nRot 3
Heavy Atom Molecular Weight 308.11 nRig 13
Exact Molecular Weight 326.085 nRing 2
Solubility: LogS -0.06 nHRing 2
Solubility: LogP -3.404 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 2
No. of Carbon atom 11 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 10 APOL 39.1943
nHD 7 BPOL 24.1337
Medicinal Chemistry Properties
QED 0.264
Synth 4.415
Natural Product Likeliness 2.169
NR-PPAR-gamma 0.024
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.857
HIA 0.983
CACO-2 -6.492
Distribution
MDCK 0.000332594
BBB 0.549
PPB 0.13794
VDSS 0.297
Metabolism
FU 0.689495
CYP1A2-inh 0.001
CYP1A2-sub 0.014
CYP2c19-inh 0.011
CYP2c19-sub 0.045
CYP2c9-inh 0
CYP2c9-sub 0.266
CYP2d6-inh 0.003
CYP2d6-sub 0.093
CYP3a4-inh 0.005
CYP3a4-sub 0
Excretion
CL 1.378
T12 0.714
Toxicity
hERG 0.018
Ames 0.08
ROA 0.088
SkinSen 0.015
Carcinogencity 0.006
EI 0.008
Respiratory 0.023
NR-Aromatase 0.005
Antiviral Prediction
Antiviral Yes
Prediction 0.875146
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