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

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Chemoinformaics analysis of Arbutin


Physiochemical Properties
Molecular Weight 272.253 nRot 3
Heavy Atom Molecular Weight 256.125 nRig 12
Exact Molecular Weight 272.09 nRing 2
Solubility: LogS -1.18 nHRing 1
Solubility: LogP -1.471 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 1
No. of Carbon atom 12 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 7 No. of Arom Bond 6
nHA 7 APOL 36.3227
nHD 5 BPOL 19.5233
Medicinal Chemistry Properties
QED 0.457
Synth 3.331
Natural Product Likeliness 1.997
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.032
HIA 0.723
CACO-2 -5.653
Distribution
MDCK 0.000273308
BBB 0.691
PPB 0.291885
VDSS 0.624
Metabolism
FU 0.625898
CYP1A2-inh 0.033
CYP1A2-sub 0.047
CYP2c19-inh 0.014
CYP2c19-sub 0.274
CYP2c9-inh 0.001
CYP2c9-sub 0.228
CYP2d6-inh 0.005
CYP2d6-sub 0.369
CYP3a4-inh 0.008
CYP3a4-sub 0.033
Excretion
CL 2.454
T12 0.647
Toxicity
hERG 0.027
Ames 0.387
ROA 0.531
SkinSen 0.054
Carcinogencity 0.818
EI 0.025
Respiratory 0.031
NR-Aromatase 0.017
Antiviral Prediction
Antiviral Yes
Prediction 0.752565
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A database of all the medicinal plants having PAN India presence.
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