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

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Chemoinformaics analysis of Guayewuanine B


Physiochemical Properties
Molecular Weight 659.773 nRot 10
Heavy Atom Molecular Weight 610.381 nRig 32
Exact Molecular Weight 659.331 nRing 7
Solubility: LogS -3.94 nHRing 1
Solubility: LogP 1.685 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 5
Atoms Count 96 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 47 No. of Aromatic Carbocycles 1
nHetero 12 No. of Aromatic Hetero Cycles 0
nBridge Head 7 No. Saturated Carbocycles 5
No. of Hydrogen atom 49 No. of Saturated Hetero Cycles 1
No. of Carbon atom 35 No. of Saturated Rings 6
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 11 No. of Arom Bond 6
nHA 12 APOL 101.045
nHD 2 BPOL 64.7551
Medicinal Chemistry Properties
QED 0.353
Synth 7.194
Natural Product Likeliness 2.82
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.727
HIA 0.917
CACO-2 -5.251
Distribution
MDCK 0.0000753
BBB 0.079
PPB 0.196969
VDSS 0.921
Metabolism
FU 0.531272
CYP1A2-inh 0.001
CYP1A2-sub 0.275
CYP2c19-inh 0.002
CYP2c19-sub 0.808
CYP2c9-inh 0.002
CYP2c9-sub 0.029
CYP2d6-inh 0.049
CYP2d6-sub 0.604
CYP3a4-inh 0.259
CYP3a4-sub 0.522
Excretion
CL 9.394
T12 0.01
Toxicity
hERG 0.456
Ames 0.054
ROA 0.936
SkinSen 0.013
Carcinogencity 0.011
EI 0.003
Respiratory 0.975
NR-Aromatase 0.106
Antiviral Prediction
Antiviral Yes
Prediction 0.898762
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