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

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Chemoinformaics analysis of Arabinothalictoside


Physiochemical Properties
Molecular Weight 461.42 nRot 8
Heavy Atom Molecular Weight 434.204 nRig 19
Exact Molecular Weight 461.153 nRing 3
Solubility: LogS -1.838 nHRing 2
Solubility: LogP -0.808 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 59 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 32 No. of Aromatic Carbocycles 1
nHetero 13 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 2
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 12 No. of Arom Bond 6
nHA 12 APOL 60.4574
nHD 6 BPOL 35.1966
Medicinal Chemistry Properties
QED 0.171
Synth 4.43
Natural Product Likeliness 1.494
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.983
HIA 0.947
CACO-2 -5.841
Distribution
MDCK 0.0000881
BBB 0.249
PPB 0.598805
VDSS 0.608
Metabolism
FU 0.258474
CYP1A2-inh 0.023
CYP1A2-sub 0.032
CYP2c19-inh 0.073
CYP2c19-sub 0.205
CYP2c9-inh 0.003
CYP2c9-sub 0.123
CYP2d6-inh 0.02
CYP2d6-sub 0.16
CYP3a4-inh 0.011
CYP3a4-sub 0.014
Excretion
CL 1.032
T12 0.694
Toxicity
hERG 0.881
Ames 0.112
ROA 0.45
SkinSen 0.858
Carcinogencity 0.675
EI 0.069
Respiratory 0.048
NR-Aromatase 0.032
Antiviral Prediction
Antiviral Yes
Prediction 0.635363
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