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

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Chemoinformaics analysis of Asperuloside


Physiochemical Properties
Molecular Weight 414.363 nRot 5
Heavy Atom Molecular Weight 392.187 nRig 21
Exact Molecular Weight 414.116 nRing 4
Solubility: LogS -0.867 nHRing 3
Solubility: LogP -0.986 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 51 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 29 No. of Aromatic Carbocycles 0
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 11 No. of Arom Bond 0
nHA 11 APOL 53.5514
nHD 4 BPOL 32.4866
Medicinal Chemistry Properties
QED 0.283
Synth 4.909
Natural Product Likeliness 2.859
NR-PPAR-gamma 0.019
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.187
HIA 0.982
CACO-2 -5.858
Distribution
MDCK 0.000208167
BBB 0.415
PPB 0.203641
VDSS 0.327
Metabolism
FU 0.659243
CYP1A2-inh 0.007
CYP1A2-sub 0.033
CYP2c19-inh 0.013
CYP2c19-sub 0.069
CYP2c9-inh 0.002
CYP2c9-sub 0.052
CYP2d6-inh 0.007
CYP2d6-sub 0.105
CYP3a4-inh 0.017
CYP3a4-sub 0.205
Excretion
CL 1.76
T12 0.451
Toxicity
hERG 0.002
Ames 0.717
ROA 0.842
SkinSen 0.022
Carcinogencity 0.961
EI 0.008
Respiratory 0.757
NR-Aromatase 0.004
Antiviral Prediction
Antiviral Yes
Prediction 0.682949
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