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

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Chemoinformaics analysis of Ajugamacrin B


Physiochemical Properties
Molecular Weight 424.713 nRot 1
Heavy Atom Molecular Weight 376.329 nRig 28
Exact Molecular Weight 424.371 nRing 5
Solubility: LogS -5.133 nHRing 0
Solubility: LogP 6.054 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 79 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 4
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 82.9081
nHD 1 BPOL 48.1539
Medicinal Chemistry Properties
QED 0.444
Synth 4.96
Natural Product Likeliness 2.656
NR-PPAR-gamma 0.853
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.094
CACO-2 -5.246
Distribution
MDCK 0.0000101
BBB 0.76
PPB 0.977917
VDSS 1.082
Metabolism
FU 0.0241955
CYP1A2-inh 0.005
CYP1A2-sub 0.741
CYP2c19-inh 0.021
CYP2c19-sub 0.952
CYP2c9-inh 0.084
CYP2c9-sub 0.548
CYP2d6-inh 0.011
CYP2d6-sub 0.363
CYP3a4-inh 0.122
CYP3a4-sub 0.157
Excretion
CL 9.666
T12 0.07
Toxicity
hERG 0.004
Ames 0.032
ROA 0.266
SkinSen 0.074
Carcinogencity 0.029
EI 0.654
Respiratory 0.896
NR-Aromatase 0.798
Antiviral Prediction
Antiviral No
Prediction 0.684692
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