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

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Chemoinformaics analysis of Aloesaponarin II


Physiochemical Properties
Molecular Weight 254.241 nRot 0
Heavy Atom Molecular Weight 244.161 nRig 18
Exact Molecular Weight 254.058 nRing 3
Solubility: LogS -5.431 nHRing 0
Solubility: LogP 3.605 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 4 No. of Arom Bond 12
nHA 4 APOL 34.9259
nHD 2 BPOL 11.7681
Medicinal Chemistry Properties
QED 0.644
Synth 2.282
Natural Product Likeliness 1.363
NR-PPAR-gamma 0.799
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.014
Pgp-sub 0.002
HIA 0.009
CACO-2 -4.955
Distribution
MDCK 0.0000137
BBB 0.131
PPB 0.984955
VDSS 0.52
Metabolism
FU 0.0131001
CYP1A2-inh 0.956
CYP1A2-sub 0.317
CYP2c19-inh 0.236
CYP2c19-sub 0.058
CYP2c9-inh 0.602
CYP2c9-sub 0.631
CYP2d6-inh 0.59
CYP2d6-sub 0.25
CYP3a4-inh 0.818
CYP3a4-sub 0.136
Excretion
CL 9.126
T12 0.217
Toxicity
hERG 0.038
Ames 0.882
ROA 0.285
SkinSen 0.509
Carcinogencity 0.897
EI 0.984
Respiratory 0.082
NR-Aromatase 0.439
Antiviral Prediction
Antiviral Yes
Prediction 0.719498
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