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

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Chemoinformaics analysis of Albizoside B


Physiochemical Properties
Molecular Weight 2662.87 nRot 47
Heavy Atom Molecular Weight 2465.3 nRig 101
Exact Molecular Weight 2661.22 nRing 16
Solubility: LogS -0.68 nHRing 11
Solubility: LogP -1.176 No. of Aliphatic Rings 16
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 381 No. of Aliphatic Hetero Cycles 11
No. of Heavy Atom 185 No. of Aromatic Carbocycles 0
nHetero 61 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 196 No. of Saturated Hetero Cycles 11
No. of Carbon atom 124 No. of Saturated Rings 15
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 61 No. of Arom Bond 0
nHA 61 APOL 386.693
nHD 32 BPOL 243.501
Medicinal Chemistry Properties
QED 0.012
Synth 9.357
Natural Product Likeliness 1.294
NR-PPAR-gamma 0.853
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.999
Pgp-sub 0.919
HIA 1
CACO-2 -6.371
Distribution
MDCK 0.03875
BBB 0.299
PPB 0.036973
VDSS -2.143
Metabolism
FU 0.127827
CYP1A2-inh 0
CYP1A2-sub 0.002
CYP2c19-inh 0
CYP2c19-sub 0.031
CYP2c9-inh 0
CYP2c9-sub 0.003
CYP2d6-inh 0
CYP2d6-sub 0.004
CYP3a4-inh 0.034
CYP3a4-sub 0
Excretion
CL -3.524
T12 0
Toxicity
hERG 0
Ames 0.01
ROA 0.061
SkinSen 0
Carcinogencity 0.004
EI 0
Respiratory 0
NR-Aromatase 0.394
Antiviral Prediction
Antiviral Yes
Prediction 0.838127
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