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

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Chemoinformaics analysis of Cichorioside B


Physiochemical Properties
Molecular Weight 280.32 nRot 2
Heavy Atom Molecular Weight 260.16 nRig 16
Exact Molecular Weight 280.131 nRing 2
Solubility: LogS -1.171 nHRing 1
Solubility: LogP 0.103 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 20 No. of Saturated Hetero Cycles 1
No. of Carbon atom 15 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 5 APOL 42.3959
nHD 2 BPOL 23.5361
Medicinal Chemistry Properties
QED 0.443
Synth 5.074
Natural Product Likeliness 3.357
NR-PPAR-gamma 0.022
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.745
CACO-2 -4.582
Distribution
MDCK 0.0000892
BBB 0.821
PPB 0.305295
VDSS 0.757
Metabolism
FU 0.732542
CYP1A2-inh 0.027
CYP1A2-sub 0.096
CYP2c19-inh 0.018
CYP2c19-sub 0.184
CYP2c9-inh 0.003
CYP2c9-sub 0.411
CYP2d6-inh 0.003
CYP2d6-sub 0.209
CYP3a4-inh 0.03
CYP3a4-sub 0.247
Excretion
CL 3.437
T12 0.825
Toxicity
hERG 0.033
Ames 0.079
ROA 0.34
SkinSen 0.36
Carcinogencity 0.592
EI 0.034
Respiratory 0.848
NR-Aromatase 0.033
Antiviral Prediction
Antiviral Yes
Prediction 0.816586
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