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

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Chemoinformaics analysis of Barringtoside A


Physiochemical Properties
Molecular Weight 220.356 nRot 0
Heavy Atom Molecular Weight 196.164 nRig 3
Exact Molecular Weight 220.183 nRing 2
Solubility: LogS -7.014 nHRing 0
Solubility: LogP 8.426 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 40 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 41.855
nHD 1 BPOL 24.077
Medicinal Chemistry Properties
QED 0.145
Synth 2.363
Natural Product Likeliness 0.828
NR-PPAR-gamma 0.22
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.052
HIA 0.004
CACO-2 -4.637
Distribution
MDCK 0.0000167
BBB 0.064
PPB 0.977826
VDSS 3.239
Metabolism
FU 0.0201253
CYP1A2-inh 0.707
CYP1A2-sub 0.155
CYP2c19-inh 0.472
CYP2c19-sub 0.053
CYP2c9-inh 0.366
CYP2c9-sub 0.938
CYP2d6-inh 0.302
CYP2d6-sub 0.081
CYP3a4-inh 0.555
CYP3a4-sub 0.046
Excretion
CL 7.758
T12 0.149
Toxicity
hERG 0.168
Ames 0.007
ROA 0.011
SkinSen 0.979
Carcinogencity 0.169
EI 0.969
Respiratory 0.634
NR-Aromatase 0.409
Antiviral Prediction
Antiviral Yes
Prediction 0.883715
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