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

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Chemoinformaics analysis of 12-Tridecenal


Physiochemical Properties
Molecular Weight 448.515 nRot 5
Heavy Atom Molecular Weight 420.291 nRig 7
Exact Molecular Weight 448.189 nRing 4
Solubility: LogS -3.01 nHRing 2
Solubility: LogP 3.244 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 61 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 33 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 27 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 6 No. of Arom Bond 17
nHA 6 APOL 68.5722
nHD 1 BPOL 35.9018
Medicinal Chemistry Properties
QED 0.686
Synth 2.01
Natural Product Likeliness 0.164
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.002
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.307
Distribution
MDCK 0.0000375
BBB 0.98
PPB 0.688011
VDSS 1.893
Metabolism
FU 0.276932
CYP1A2-inh 0.967
CYP1A2-sub 0.364
CYP2c19-inh 0.915
CYP2c19-sub 0.364
CYP2c9-inh 0.52
CYP2c9-sub 0.218
CYP2d6-inh 0.047
CYP2d6-sub 0.176
CYP3a4-inh 0.058
CYP3a4-sub 0.462
Excretion
CL 11.715
T12 0.659
Toxicity
hERG 0.077
Ames 0.061
ROA 0.059
SkinSen 0.372
Carcinogencity 0.213
EI 0.971
Respiratory 0.196
NR-Aromatase 0.009
Antiviral Prediction
Antiviral Yes
Prediction 0.800926
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A database of all the medicinal plants having PAN India presence.
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