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

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Chemoinformaics analysis of Browniine


Physiochemical Properties
Molecular Weight 467.603 nRot 6
Heavy Atom Molecular Weight 426.275 nRig 24
Exact Molecular Weight 467.288 nRing 6
Solubility: LogS -1.955 nHRing 1
Solubility: LogP 0.717 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 74 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 0
nHetero 8 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 41 No. of Saturated Hetero Cycles 1
No. of Carbon atom 25 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 7 No. of Arom Bond 0
nHA 8 APOL 75.8025
nHD 3 BPOL 49.7855
Medicinal Chemistry Properties
QED 0.512
Synth 7.138
Natural Product Likeliness 3.761
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.109
Pgp-sub 0.638
HIA 0.861
CACO-2 -5.23
Distribution
MDCK 0.0000376
BBB 0.265
PPB 0.175507
VDSS 1.601
Metabolism
FU 0.670244
CYP1A2-inh 0.001
CYP1A2-sub 0.349
CYP2c19-inh 0.001
CYP2c19-sub 0.797
CYP2c9-inh 0
CYP2c9-sub 0.015
CYP2d6-inh 0.002
CYP2d6-sub 0.33
CYP3a4-inh 0.014
CYP3a4-sub 0.33
Excretion
CL 5.048
T12 0.019
Toxicity
hERG 0.034
Ames 0.082
ROA 0.186
SkinSen 0.039
Carcinogencity 0.02
EI 0.004
Respiratory 0.98
NR-Aromatase 0.124
Antiviral Prediction
Antiviral Yes
Prediction 0.746755
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