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

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Chemoinformaics analysis of Adenosine triphosphate


Physiochemical Properties
Molecular Weight 507.182 nRot 8
Heavy Atom Molecular Weight 491.054 nRig 22
Exact Molecular Weight 506.996 nRing 3
Solubility: LogS -0.543 nHRing 3
Solubility: LogP -3.918 No. of Aliphatic Rings 1
Acid Count 4 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 47 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 31 No. of Aromatic Carbocycles 0
nHetero 21 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 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 13 No. of Arom Bond 10
nHA 14 APOL 54.1847
nHD 7 BPOL 53.6793
Medicinal Chemistry Properties
QED 0.26
Synth 6.145
Natural Product Likeliness 0.651
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.556
HIA 0.998
CACO-2 -6.497
Distribution
MDCK 0.0000291
BBB 0.76
PPB 0.141307
VDSS 0.503
Metabolism
FU 0.746517
CYP1A2-inh 0
CYP1A2-sub 0.214
CYP2c19-inh 0.049
CYP2c19-sub 0.025
CYP2c9-inh 0.002
CYP2c9-sub 0.591
CYP2d6-inh 0.022
CYP2d6-sub 0.04
CYP3a4-inh 0.003
CYP3a4-sub 0.001
Excretion
CL 1.346
T12 0.9
Toxicity
hERG 0.006
Ames 0.078
ROA 0.042
SkinSen 0.328
Carcinogencity 0.466
EI 0.012
Respiratory 0.837
NR-Aromatase 0
Antiviral Prediction
Antiviral No
Prediction 0.774723
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A database of all the medicinal plants having PAN India presence.
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