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

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Chemoinformaics analysis of rhamnogalacturonan


Physiochemical Properties
Molecular Weight 339.273 nRot 3
Heavy Atom Molecular Weight 320.121 nRig 13
Exact Molecular Weight 339.093 nRing 2
Solubility: LogS -0.382 nHRing 2
Solubility: LogP -2.115 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 42 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 2
No. of Carbon atom 12 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 11 APOL 41.5311
nHD 6 BPOL 26.0049
Medicinal Chemistry Properties
QED 0.263
Synth 4.385
Natural Product Likeliness 2.177
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.995
HIA 0.961
CACO-2 -6.677
Distribution
MDCK 0.000158754
BBB 0.291
PPB 0.170862
VDSS 0.334
Metabolism
FU 0.705549
CYP1A2-inh 0.007
CYP1A2-sub 0.028
CYP2c19-inh 0.035
CYP2c19-sub 0.052
CYP2c9-inh 0
CYP2c9-sub 0.073
CYP2d6-inh 0.02
CYP2d6-sub 0.091
CYP3a4-inh 0.008
CYP3a4-sub 0
Excretion
CL 1.179
T12 0.819
Toxicity
hERG 0.034
Ames 0.132
ROA 0.096
SkinSen 0.224
Carcinogencity 0.008
EI 0.052
Respiratory 0.128
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.854787
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