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

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Chemoinformaics analysis of Aloesaponarin I


Physiochemical Properties
Molecular Weight 312.277 nRot 1
Heavy Atom Molecular Weight 300.181 nRig 19
Exact Molecular Weight 312.063 nRing 3
Solubility: LogS -6.15 nHRing 0
Solubility: LogP 3.952 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 6 No. of Arom Bond 12
nHA 6 APOL 41.2035
nHD 2 BPOL 16.3785
Medicinal Chemistry Properties
QED 0.666
Synth 2.422
Natural Product Likeliness 1.159
NR-PPAR-gamma 0.805
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.128
Pgp-sub 0.001
HIA 0.135
CACO-2 -5.077
Distribution
MDCK 0.0000193
BBB 0.094
PPB 0.989631
VDSS 0.431
Metabolism
FU 0.0157226
CYP1A2-inh 0.948
CYP1A2-sub 0.627
CYP2c19-inh 0.223
CYP2c19-sub 0.059
CYP2c9-inh 0.686
CYP2c9-sub 0.452
CYP2d6-inh 0.322
CYP2d6-sub 0.176
CYP3a4-inh 0.636
CYP3a4-sub 0.129
Excretion
CL 6.389
T12 0.105
Toxicity
hERG 0.017
Ames 0.892
ROA 0.042
SkinSen 0.348
Carcinogencity 0.555
EI 0.961
Respiratory 0.038
NR-Aromatase 0.168
Antiviral Prediction
Antiviral Yes
Prediction 0.822991
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