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

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Chemoinformaics analysis of veraguensine


Physiochemical Properties
Molecular Weight 298.467 nRot 15
Heavy Atom Molecular Weight 264.195 nRig 1
Exact Molecular Weight 298.251 nRing 1
Solubility: LogS -4.477 nHRing 1
Solubility: LogP 4.634 No. of Aliphatic Rings 1
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 18 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 2 APOL 55.137
nHD 1 BPOL 36.713
Medicinal Chemistry Properties
QED 0.468
Synth 3.119
Natural Product Likeliness 1.109
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.26
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.579
Distribution
MDCK 0.0000128
BBB 0.376
PPB 0.958493
VDSS 1.273
Metabolism
FU 0.0269297
CYP1A2-inh 0.249
CYP1A2-sub 0.483
CYP2c19-inh 0.313
CYP2c19-sub 0.838
CYP2c9-inh 0.274
CYP2c9-sub 0.925
CYP2d6-inh 0.041
CYP2d6-sub 0.223
CYP3a4-inh 0.446
CYP3a4-sub 0.106
Excretion
CL 8.912
T12 0.345
Toxicity
hERG 0.054
Ames 0.003
ROA 0.006
SkinSen 0.822
Carcinogencity 0.042
EI 0.898
Respiratory 0.023
NR-Aromatase 0.018
Antiviral Prediction
Antiviral Yes
Prediction 0.569322
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