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

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Chemoinformaics analysis of (Z)-13-Octadecenal


Physiochemical Properties
Molecular Weight 266.469 nRot 15
Heavy Atom Molecular Weight 232.197 nRig 2
Exact Molecular Weight 266.261 nRing 0
Solubility: LogS -3.335 nHRing 0
Solubility: LogP 5.911 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 53.533
nHD 0 BPOL 34.977
Medicinal Chemistry Properties
QED 0.195
Synth 2.264
Natural Product Likeliness 1.119
NR-PPAR-gamma 0.524
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.018
CACO-2 -4.868
Distribution
MDCK 0.0000211
BBB 0.67
PPB 0.938372
VDSS 4.084
Metabolism
FU 0.0162891
CYP1A2-inh 0.218
CYP1A2-sub 0.207
CYP2c19-inh 0.348
CYP2c19-sub 0.067
CYP2c9-inh 0.165
CYP2c9-sub 0.948
CYP2d6-inh 0.549
CYP2d6-sub 0.65
CYP3a4-inh 0.402
CYP3a4-sub 0.059
Excretion
CL 3.585
T12 0.621
Toxicity
hERG 0.477
Ames 0.13
ROA 0.018
SkinSen 0.978
Carcinogencity 0.186
EI 0.987
Respiratory 0.949
NR-Aromatase 0.209
Antiviral Prediction
Antiviral Yes
Prediction 0.626783
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A database of all the medicinal plants having PAN India presence.
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