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

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Chemoinformaics analysis of Ajugaside A


Physiochemical Properties
Molecular Weight 658.738 nRot 9
Heavy Atom Molecular Weight 608.338 nRig 28
Exact Molecular Weight 658.32 nRing 5
Solubility: LogS -2.178 nHRing 2
Solubility: LogP -0.869 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 96 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 46 No. of Aromatic Carbocycles 1
nHetero 14 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 2
No. of Carbon atom 32 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 14 No. of Arom Bond 6
nHA 14 APOL 98.0077
nHD 10 BPOL 57.1044
Medicinal Chemistry Properties
QED 0.145
Synth 5.433
Natural Product Likeliness 2.09
NR-PPAR-gamma 0.747
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.754
HIA 0.98
CACO-2 -6.134
Distribution
MDCK 0.000100216
BBB 0.263
PPB 0.698096
VDSS 0.395
Metabolism
FU 0.189386
CYP1A2-inh 0.001
CYP1A2-sub 0.092
CYP2c19-inh 0.001
CYP2c19-sub 0.475
CYP2c9-inh 0
CYP2c9-sub 0.142
CYP2d6-inh 0
CYP2d6-sub 0.115
CYP3a4-inh 0.008
CYP3a4-sub 0.009
Excretion
CL 1.286
T12 0.171
Toxicity
hERG 0.023
Ames 0.129
ROA 0.115
SkinSen 0.035
Carcinogencity 0.022
EI 0.003
Respiratory 0.012
NR-Aromatase 0.938
Antiviral Prediction
Antiviral Yes
Prediction 0.898526
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