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

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Chemoinformaics analysis of Beauwalloside


Physiochemical Properties
Molecular Weight 576.727 nRot 5
Heavy Atom Molecular Weight 528.343 nRig 32
Exact Molecular Weight 576.33 nRing 6
Solubility: LogS -4.617 nHRing 2
Solubility: LogP 4.156 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 89 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 41 No. of Aromatic Carbocycles 0
nHetero 9 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 1
No. of Carbon atom 32 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 9 No. of Arom Bond 0
nHA 9 APOL 92.6641
nHD 2 BPOL 58.5699
Medicinal Chemistry Properties
QED 0.339
Synth 5.373
Natural Product Likeliness 2.624
NR-PPAR-gamma 0.96
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.189
Pgp-sub 0.996
HIA 0.046
CACO-2 -5.331
Distribution
MDCK 0.0000657
BBB 0.082
PPB 0.927121
VDSS 1.145
Metabolism
FU 0.063834
CYP1A2-inh 0.004
CYP1A2-sub 0.237
CYP2c19-inh 0.01
CYP2c19-sub 0.595
CYP2c9-inh 0.104
CYP2c9-sub 0.051
CYP2d6-inh 0.014
CYP2d6-sub 0.147
CYP3a4-inh 0.513
CYP3a4-sub 0.653
Excretion
CL 9.652
T12 0.137
Toxicity
hERG 0.712
Ames 0.176
ROA 0.915
SkinSen 0.742
Carcinogencity 0.259
EI 0.012
Respiratory 0.962
NR-Aromatase 0.783
Antiviral Prediction
Antiviral Yes
Prediction 0.713213
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