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

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Chemoinformaics analysis of 11-EICOSENOIC-ACID


Physiochemical Properties
Molecular Weight 310.522 nRot 17
Heavy Atom Molecular Weight 272.218 nRig 2
Exact Molecular Weight 310.287 nRing 0
Solubility: LogS -6.046 nHRing 0
Solubility: LogP 7.93 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 22 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 38 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 1 APOL 60.3421
nHD 1 BPOL 38.9899
Medicinal Chemistry Properties
QED 0.234
Synth 2.063
Natural Product Likeliness 0.79
NR-PPAR-gamma 0.982
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.007
CACO-2 -4.995
Distribution
MDCK 0.0000209
BBB 0.049
PPB 0.989945
VDSS 0.89
Metabolism
FU 0.0112556
CYP1A2-inh 0.298
CYP1A2-sub 0.175
CYP2c19-inh 0.26
CYP2c19-sub 0.062
CYP2c9-inh 0.164
CYP2c9-sub 0.992
CYP2d6-inh 0.009
CYP2d6-sub 0.056
CYP3a4-inh 0.073
CYP3a4-sub 0.013
Excretion
CL 2.546
T12 0.411
Toxicity
hERG 0.054
Ames 0.004
ROA 0.013
SkinSen 0.956
Carcinogencity 0.071
EI 0.958
Respiratory 0.701
NR-Aromatase 0.18
Antiviral Prediction
Antiviral No
Prediction 0.564986
OSADHI

A database of all the medicinal plants having PAN India presence.
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