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

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Chemoinformaics analysis of demethylalangiside


Physiochemical Properties
Molecular Weight 491.493 nRot 4
Heavy Atom Molecular Weight 462.261 nRig 29
Exact Molecular Weight 491.179 nRing 5
Solubility: LogS -1.973 nHRing 4
Solubility: LogP -0.158 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 64 No. of Aliphatic Hetero Cycles 4
No. of Heavy Atom 35 No. of Aromatic Carbocycles 1
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 29 No. of Saturated Hetero Cycles 2
No. of Carbon atom 24 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 10 No. of Arom Bond 6
nHA 10 APOL 68.537
nHD 6 BPOL 36.879
Medicinal Chemistry Properties
QED 0.236
Synth 4.884
Natural Product Likeliness 2.48
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.989
HIA 0.952
CACO-2 -6.089
Distribution
MDCK 0.0000334
BBB 0.186
PPB 0.747234
VDSS 0.683
Metabolism
FU 0.252371
CYP1A2-inh 0.02
CYP1A2-sub 0.039
CYP2c19-inh 0.028
CYP2c19-sub 0.069
CYP2c9-inh 0.009
CYP2c9-sub 0.462
CYP2d6-inh 0.01
CYP2d6-sub 0.155
CYP3a4-inh 0.036
CYP3a4-sub 0.101
Excretion
CL 1.285
T12 0.779
Toxicity
hERG 0.143
Ames 0.653
ROA 0.314
SkinSen 0.233
Carcinogencity 0.91
EI 0.011
Respiratory 0.854
NR-Aromatase 0.054
Antiviral Prediction
Antiviral Yes
Prediction 0.8118
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