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

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Chemoinformaics analysis of BUTEIN


Physiochemical Properties
Molecular Weight 272.256 nRot 3
Heavy Atom Molecular Weight 260.16 nRig 14
Exact Molecular Weight 272.068 nRing 2
Solubility: LogS -2.993 nHRing 0
Solubility: LogP 2.639 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 32 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 2
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 5 APOL 37.0615
nHD 4 BPOL 12.9065
Medicinal Chemistry Properties
QED 0.391
Synth 2.225
Natural Product Likeliness 0.956
NR-PPAR-gamma 0.338
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.012
Pgp-sub 0.014
HIA 0.022
CACO-2 -4.931
Distribution
MDCK 0.0000111
BBB 0.029
PPB 0.993077
VDSS 0.466
Metabolism
FU 0.0142957
CYP1A2-inh 0.89
CYP1A2-sub 0.113
CYP2c19-inh 0.218
CYP2c19-sub 0.048
CYP2c9-inh 0.611
CYP2c9-sub 0.825
CYP2d6-inh 0.449
CYP2d6-sub 0.704
CYP3a4-inh 0.797
CYP3a4-sub 0.145
Excretion
CL 16.32
T12 0.924
Toxicity
hERG 0.06
Ames 0.826
ROA 0.649
SkinSen 0.959
Carcinogencity 0.509
EI 0.956
Respiratory 0.299
NR-Aromatase 0.849
Antiviral Prediction
Antiviral No
Prediction 0.666185
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A database of all the medicinal plants having PAN India presence.
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