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

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Chemoinformaics analysis of Angoroside A


Physiochemical Properties
Molecular Weight 756.707 nRot 12
Heavy Atom Molecular Weight 712.355 nRig 32
Exact Molecular Weight 756.248 nRing 5
Solubility: LogS -1.455 nHRing 3
Solubility: LogP -1.114 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 97 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 53 No. of Aromatic Carbocycles 2
nHetero 19 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 3
No. of Carbon atom 34 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 19 No. of Arom Bond 12
nHA 19 APOL 101.357
nHD 11 BPOL 57.1611
Medicinal Chemistry Properties
QED 0.06
Synth 5.321
Natural Product Likeliness 1.737
NR-PPAR-gamma 0.965
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.965
HIA 0.999
CACO-2 -6.525
Distribution
MDCK 0.000121366
BBB 0.281
PPB 0.912172
VDSS 0.146
Metabolism
FU 0.214621
CYP1A2-inh 0.001
CYP1A2-sub 0.009
CYP2c19-inh 0.018
CYP2c19-sub 0.049
CYP2c9-inh 0.001
CYP2c9-sub 0.371
CYP2d6-inh 0.002
CYP2d6-sub 0.151
CYP3a4-inh 0.01
CYP3a4-sub 0.005
Excretion
CL 0.231
T12 0.558
Toxicity
hERG 0.016
Ames 0.228
ROA 0.079
SkinSen 0.269
Carcinogencity 0.066
EI 0.005
Respiratory 0.007
NR-Aromatase 0.884
Antiviral Prediction
Antiviral Yes
Prediction 0.684283
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