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

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Chemoinformaics analysis of Randioside A


Physiochemical Properties
Molecular Weight 235.283 nRot 0
Heavy Atom Molecular Weight 218.147 nRig 8
Exact Molecular Weight 235.121 nRing 5
Solubility: LogS -0.027 nHRing 4
Solubility: LogP -0.622 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 1
Atoms Count 34 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 1
No. of Hydrogen atom 17 No. of Saturated Hetero Cycles 3
No. of Carbon atom 13 No. of Saturated Rings 4
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 36.5515
nHD 1 BPOL 21.3685
Medicinal Chemistry Properties
QED 0.483
Synth 4.67
Natural Product Likeliness 2.787
NR-PPAR-gamma 0.083
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.02
HIA 0.729
CACO-2 -4.909
Distribution
MDCK 0.0000161
BBB 0.983
PPB 0.261216
VDSS 1.397
Metabolism
FU 0.596425
CYP1A2-inh 0.045
CYP1A2-sub 0.104
CYP2c19-inh 0.067
CYP2c19-sub 0.63
CYP2c9-inh 0.049
CYP2c9-sub 0.693
CYP2d6-inh 0.003
CYP2d6-sub 0.151
CYP3a4-inh 0.023
CYP3a4-sub 0.477
Excretion
CL 4.214
T12 0.841
Toxicity
hERG 0.041
Ames 0.937
ROA 0.932
SkinSen 0.941
Carcinogencity 0.63
EI 0.825
Respiratory 0.9
NR-Aromatase 0.314
Antiviral Prediction
Antiviral Yes
Prediction 0.727619
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