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

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Chemoinformaics analysis of Ajugose


Physiochemical Properties
Molecular Weight 990.861 nRot 17
Heavy Atom Molecular Weight 928.365 nRig 35
Exact Molecular Weight 990.328 nRing 6
Solubility: LogS 1.578 nHRing 6
Solubility: LogP -6.921 No. of Aliphatic Rings 6
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 129 No. of Aliphatic Hetero Cycles 6
No. of Heavy Atom 67 No. of Aromatic Carbocycles 0
nHetero 31 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 6
No. of Carbon atom 36 No. of Saturated Rings 6
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 31 No. of Arom Bond 0
nHA 31 APOL 126.323
nHD 20 BPOL 81.2948
Medicinal Chemistry Properties
QED 0.064
Synth 6.066
Natural Product Likeliness 0.897
NR-PPAR-gamma 0.058
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.909
HIA 1
CACO-2 -6.42
Distribution
MDCK 0.0033599
BBB 0.488
PPB -0.0667139
VDSS -0.612
Metabolism
FU 0.538656
CYP1A2-inh 0
CYP1A2-sub 0.001
CYP2c19-inh 0
CYP2c19-sub 0.028
CYP2c9-inh 0
CYP2c9-sub 0.015
CYP2d6-inh 0
CYP2d6-sub 0.025
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL -0.989
T12 0.221
Toxicity
hERG 0.119
Ames 0.045
ROA 0.033
SkinSen 0.001
Carcinogencity 0.002
EI 0.003
Respiratory 0
NR-Aromatase 0.137
Antiviral Prediction
Antiviral Yes
Prediction 0.711308
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