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

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Chemoinformaics analysis of Glycobismine A


Physiochemical Properties
Molecular Weight 602.687 nRot 3
Heavy Atom Molecular Weight 568.415 nRig 40
Exact Molecular Weight 602.242 nRing 7
Solubility: LogS -3.128 nHRing 3
Solubility: LogP 7.288 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 79 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 45 No. of Aromatic Carbocycles 4
nHetero 8 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 37 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 28
No. of Oxygen atom 6 No. of Arom Bond 32
nHA 7 APOL 91.473
nHD 4 BPOL 39.861
Medicinal Chemistry Properties
QED 0.128
Synth 3.966
Natural Product Likeliness 1.397
NR-PPAR-gamma 0.921
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.997
Pgp-sub 0.007
HIA 0.89
CACO-2 -5.31
Distribution
MDCK 0.0000125
BBB 0.001
PPB 0.978023
VDSS 0.267
Metabolism
FU 0.022285
CYP1A2-inh 0.078
CYP1A2-sub 0.794
CYP2c19-inh 0.746
CYP2c19-sub 0.138
CYP2c9-inh 0.76
CYP2c9-sub 0.978
CYP2d6-inh 0.176
CYP2d6-sub 0.138
CYP3a4-inh 0.086
CYP3a4-sub 0.248
Excretion
CL 1.242
T12 0.026
Toxicity
hERG 0.026
Ames 0.689
ROA 0.973
SkinSen 0.774
Carcinogencity 0.859
EI 0.339
Respiratory 0.639
NR-Aromatase 0.935
Antiviral Prediction
Antiviral Yes
Prediction 0.877461
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