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

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Chemoinformaics analysis of Albizoside A


Physiochemical Properties
Molecular Weight 2500.73 nRot 44
Heavy Atom Molecular Weight 2313.24 nRig 95
Exact Molecular Weight 2499.17 nRing 15
Solubility: LogS -1.078 nHRing 10
Solubility: LogP -0.309 No. of Aliphatic Rings 15
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 360 No. of Aliphatic Hetero Cycles 10
No. of Heavy Atom 174 No. of Aromatic Carbocycles 0
nHetero 56 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 186 No. of Saturated Hetero Cycles 10
No. of Carbon atom 118 No. of Saturated Rings 14
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 56 No. of Arom Bond 0
nHA 56 APOL 365.995
nHD 29 BPOL 229.997
Medicinal Chemistry Properties
QED 0.012
Synth 9.231
Natural Product Likeliness 1.363
NR-PPAR-gamma 0.879
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.907
HIA 1
CACO-2 -6.373
Distribution
MDCK 0.0165327
BBB 0.224
PPB 0.127988
VDSS -1.914
Metabolism
FU 0.123953
CYP1A2-inh 0
CYP1A2-sub 0.006
CYP2c19-inh 0
CYP2c19-sub 0.037
CYP2c9-inh 0
CYP2c9-sub 0.004
CYP2d6-inh 0
CYP2d6-sub 0.006
CYP3a4-inh 0.052
CYP3a4-sub 0
Excretion
CL -2.823
T12 0
Toxicity
hERG 0
Ames 0.013
ROA 0.099
SkinSen 0
Carcinogencity 0.005
EI 0
Respiratory 0
NR-Aromatase 0.455
Antiviral Prediction
Antiviral Yes
Prediction 0.837127
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