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

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Chemoinformaics analysis of ADENYLIC ACID


Physiochemical Properties
Molecular Weight 347.224 nRot 4
Heavy Atom Molecular Weight 333.112 nRig 18
Exact Molecular Weight 347.063 nRing 3
Solubility: LogS -1.411 nHRing 3
Solubility: LogP -3.01 No. of Aliphatic Rings 1
Acid Count 2 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 23 No. of Aromatic Carbocycles 0
nHetero 13 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 5 No. of Arom Atom 9
No. of Oxygen atom 7 No. of Arom Bond 10
nHA 10 APOL 40.7791
nHD 5 BPOL 30.7849
Medicinal Chemistry Properties
QED 0.396
Synth 5.141
Natural Product Likeliness 0.877
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0.924
HIA 0.98
CACO-2 -6.238
Distribution
MDCK 0.0000108
BBB 0.755
PPB 0.120417
VDSS 0.693
Metabolism
FU 0.816995
CYP1A2-inh 0.003
CYP1A2-sub 0.35
CYP2c19-inh 0.068
CYP2c19-sub 0.046
CYP2c9-inh 0.002
CYP2c9-sub 0.661
CYP2d6-inh 0.01
CYP2d6-sub 0.065
CYP3a4-inh 0.006
CYP3a4-sub 0.011
Excretion
CL 1.551
T12 0.915
Toxicity
hERG 0.016
Ames 0.074
ROA 0.279
SkinSen 0.199
Carcinogencity 0.351
EI 0.012
Respiratory 0.89
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.599125
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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