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

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Chemoinformaics analysis of Anguivioside A


Physiochemical Properties
Molecular Weight 885.054 nRot 7
Heavy Atom Molecular Weight 812.478 nRig 48
Exact Molecular Weight 884.477 nRing 9
Solubility: LogS -2.941 nHRing 5
Solubility: LogP 1.568 No. of Aliphatic Rings 9
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 134 No. of Aliphatic Hetero Cycles 5
No. of Heavy Atom 62 No. of Aromatic Carbocycles 0
nHetero 17 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 72 No. of Saturated Hetero Cycles 5
No. of Carbon atom 45 No. of Saturated Rings 8
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 17 No. of Arom Bond 0
nHA 17 APOL 136.793
nHD 9 BPOL 86.1189
Medicinal Chemistry Properties
QED 0.158
Synth 6.81
Natural Product Likeliness 2.337
NR-PPAR-gamma 0.035
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.014
Pgp-sub 0.035
HIA 0.963
CACO-2 -5.793
Distribution
MDCK 0.000196249
BBB 0.041
PPB 0.825141
VDSS 0.115
Metabolism
FU 0.0859097
CYP1A2-inh 0
CYP1A2-sub 0.178
CYP2c19-inh 0.001
CYP2c19-sub 0.399
CYP2c9-inh 0
CYP2c9-sub 0.044
CYP2d6-inh 0
CYP2d6-sub 0.135
CYP3a4-inh 0.004
CYP3a4-sub 0.04
Excretion
CL 0.487
T12 0.035
Toxicity
hERG 0.016
Ames 0.095
ROA 0.962
SkinSen 0.001
Carcinogencity 0.075
EI 0.001
Respiratory 0.184
NR-Aromatase 0.512
Antiviral Prediction
Antiviral Yes
Prediction 0.852533
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