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

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Chemoinformaics analysis of 2-Acetylacteoside


Physiochemical Properties
Molecular Weight 666.629 nRot 11
Heavy Atom Molecular Weight 628.325 nRig 27
Exact Molecular Weight 666.216 nRing 4
Solubility: LogS -2.501 nHRing 2
Solubility: LogP 0.998 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 85 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 47 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 2
No. of Carbon atom 31 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 16 No. of Arom Bond 12
nHA 16 APOL 89.9401
nHD 8 BPOL 50.2739
Medicinal Chemistry Properties
QED 0.086
Synth 4.813
Natural Product Likeliness 1.87
NR-PPAR-gamma 0.349
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.01
Pgp-sub 0.995
HIA 0.987
CACO-2 -6.612
Distribution
MDCK 0.0000526
BBB 0.067
PPB 0.915391
VDSS 0.354
Metabolism
FU 0.103544
CYP1A2-inh 0.047
CYP1A2-sub 0.019
CYP2c19-inh 0.075
CYP2c19-sub 0.051
CYP2c9-inh 0.212
CYP2c9-sub 0.107
CYP2d6-inh 0.058
CYP2d6-sub 0.137
CYP3a4-inh 0.146
CYP3a4-sub 0.036
Excretion
CL 1.572
T12 0.901
Toxicity
hERG 0.191
Ames 0.509
ROA 0.052
SkinSen 0.959
Carcinogencity 0.047
EI 0.023
Respiratory 0.032
NR-Aromatase 0.824
Antiviral Prediction
Antiviral Yes
Prediction 0.838163
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