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

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Chemoinformaics analysis of 7-Tetradecenal


Physiochemical Properties
Molecular Weight 210.361 nRot 11
Heavy Atom Molecular Weight 184.153 nRig 2
Exact Molecular Weight 210.198 nRing 0
Solubility: LogS -4.412 nHRing 0
Solubility: LogP 4.634 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 41 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 41.5186
nHD 0 BPOL 26.9514
Medicinal Chemistry Properties
QED 0.275
Synth 2.273
Natural Product Likeliness 1.323
NR-PPAR-gamma 0.383
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.035
Pgp-sub 0.001
HIA 0.009
CACO-2 -4.702
Distribution
MDCK 0.0000225
BBB 0.899
PPB 0.900626
VDSS 3.724
Metabolism
FU 0.023088
CYP1A2-inh 0.67
CYP1A2-sub 0.268
CYP2c19-inh 0.431
CYP2c19-sub 0.074
CYP2c9-inh 0.308
CYP2c9-sub 0.943
CYP2d6-inh 0.346
CYP2d6-sub 0.477
CYP3a4-inh 0.315
CYP3a4-sub 0.067
Excretion
CL 3.098
T12 0.633
Toxicity
hERG 0.205
Ames 0.009
ROA 0.011
SkinSen 0.973
Carcinogencity 0.129
EI 0.956
Respiratory 0.939
NR-Aromatase 0.117
Antiviral Prediction
Antiviral Yes
Prediction 0.79991
OSADHI

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