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

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Chemoinformaics analysis of ELAIDIC-ACID


Physiochemical Properties
Molecular Weight 458.727 nRot 21
Heavy Atom Molecular Weight 408.327 nRig 8
Exact Molecular Weight 458.376 nRing 1
Solubility: LogS -3.001 nHRing 0
Solubility: LogP 9.979 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 83 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 33 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 50 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 2 APOL 85.8456
nHD 2 BPOL 51.0284
Medicinal Chemistry Properties
QED 0.142
Synth 2.917
Natural Product Likeliness 0.805
NR-PPAR-gamma 0.974
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.01
CACO-2 -5.068
Distribution
MDCK 0.00000901
BBB 0.024
PPB 0.998431
VDSS 2.523
Metabolism
FU 0.00349206
CYP1A2-inh 0.17
CYP1A2-sub 0.166
CYP2c19-inh 0.45
CYP2c19-sub 0.069
CYP2c9-inh 0.121
CYP2c9-sub 0.994
CYP2d6-inh 0.448
CYP2d6-sub 0.037
CYP3a4-inh 0.274
CYP3a4-sub 0.036
Excretion
CL 2.137
T12 0.189
Toxicity
hERG 0.097
Ames 0.005
ROA 0.035
SkinSen 0.95
Carcinogencity 0.033
EI 0.825
Respiratory 0.622
NR-Aromatase 0.409
Antiviral Prediction
Antiviral No
Prediction 0.519597
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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