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

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Chemoinformaics analysis of Abrusogenin


Physiochemical Properties
Molecular Weight 484.677 nRot 3
Heavy Atom Molecular Weight 440.325 nRig 30
Exact Molecular Weight 484.319 nRing 6
Solubility: LogS -4.541 nHRing 1
Solubility: LogP 3.934 No. of Aliphatic Rings 6
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 35 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 5 No. of Arom Bond 0
nHA 4 APOL 83.4489
nHD 2 BPOL 47.6131
Medicinal Chemistry Properties
QED 0.499
Synth 5.864
Natural Product Likeliness 3.362
NR-PPAR-gamma 0.958
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.025
Pgp-sub 0
HIA 0.021
CACO-2 -5.228
Distribution
MDCK 0.000017
BBB 0.235
PPB 0.980778
VDSS 0.935
Metabolism
FU 0.0321069
CYP1A2-inh 0.005
CYP1A2-sub 0.421
CYP2c19-inh 0.016
CYP2c19-sub 0.918
CYP2c9-inh 0.102
CYP2c9-sub 0.488
CYP2d6-inh 0.008
CYP2d6-sub 0.201
CYP3a4-inh 0.273
CYP3a4-sub 0.369
Excretion
CL 6.543
T12 0.061
Toxicity
hERG 0.027
Ames 0.014
ROA 0.163
SkinSen 0.263
Carcinogencity 0.071
EI 0.085
Respiratory 0.892
NR-Aromatase 0.714
Antiviral Prediction
Antiviral Yes
Prediction 0.766778
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