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

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Chemoinformaics analysis of ALANGIONOSIDE J


Physiochemical Properties
Molecular Weight 376.49 nRot 6
Heavy Atom Molecular Weight 340.202 nRig 12
Exact Molecular Weight 376.246 nRing 2
Solubility: LogS -2.052 nHRing 1
Solubility: LogP 1.656 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 62 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 36 No. of Saturated Hetero Cycles 1
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 7 APOL 61.3485
nHD 5 BPOL 39.5875
Medicinal Chemistry Properties
QED 0.455
Synth 4.563
Natural Product Likeliness 2.726
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.03
Pgp-sub 0.977
HIA 0.429
CACO-2 -5.29
Distribution
MDCK 0.000124394
BBB 0.077
PPB 0.655831
VDSS 0.756
Metabolism
FU 0.314395
CYP1A2-inh 0.019
CYP1A2-sub 0.096
CYP2c19-inh 0.01
CYP2c19-sub 0.672
CYP2c9-inh 0.005
CYP2c9-sub 0.187
CYP2d6-inh 0.004
CYP2d6-sub 0.114
CYP3a4-inh 0.005
CYP3a4-sub 0.122
Excretion
CL 2.199
T12 0.766
Toxicity
hERG 0.072
Ames 0.219
ROA 0.018
SkinSen 0.66
Carcinogencity 0.119
EI 0.187
Respiratory 0.704
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.742154
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A database of all the medicinal plants having PAN India presence.
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