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

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Chemoinformaics analysis of APHYLLIC-ACID


Physiochemical Properties
Molecular Weight 266.385 nRot 2
Heavy Atom Molecular Weight 240.177 nRig 18
Exact Molecular Weight 266.199 nRing 3
Solubility: LogS -1.538 nHRing 3
Solubility: LogP -1.786 No. of Aliphatic Rings 3
Acid Count 1 No. of Aromatic Rings 0
Base Count 2 No. of Aliphatic Carbocycles Rings 0
Atoms Count 45 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 3
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 3 APOL 46.1906
nHD 2 BPOL 29.2314
Medicinal Chemistry Properties
QED 0.799
Synth 3.667
Natural Product Likeliness 0.92
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.249
Pgp-sub 0.001
HIA 0.664
CACO-2 -5.449
Distribution
MDCK 0.00000194
BBB 0.596
PPB 0.148744
VDSS 1.078
Metabolism
FU 0.862538
CYP1A2-inh 0.007
CYP1A2-sub 0.061
CYP2c19-inh 0.016
CYP2c19-sub 0.705
CYP2c9-inh 0
CYP2c9-sub 0.034
CYP2d6-inh 0.094
CYP2d6-sub 0.766
CYP3a4-inh 0.001
CYP3a4-sub 0.112
Excretion
CL 10.07
T12 0.433
Toxicity
hERG 0.03
Ames 0.008
ROA 0.859
SkinSen 0.729
Carcinogencity 0.294
EI 0.027
Respiratory 0.953
NR-Aromatase 0.003
Antiviral Prediction
Antiviral Yes
Prediction 0.787202
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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