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

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Chemoinformaics analysis of 2- Dodecenal


Physiochemical Properties
Molecular Weight 182.307 nRot 9
Heavy Atom Molecular Weight 160.131 nRig 2
Exact Molecular Weight 182.167 nRing 0
Solubility: LogS -4.214 nHRing 0
Solubility: LogP 4.758 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 35 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 0
No. of Carbon atom 12 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 35.5114
nHD 0 BPOL 22.9386
Medicinal Chemistry Properties
QED 0.3
Synth 2.226
Natural Product Likeliness 1.712
NR-PPAR-gamma 0.033
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0.001
HIA 0.006
CACO-2 -4.549
Distribution
MDCK 0.0000232
BBB 0.988
PPB 0.949478
VDSS 1.455
Metabolism
FU 0.0409124
CYP1A2-inh 0.95
CYP1A2-sub 0.478
CYP2c19-inh 0.686
CYP2c19-sub 0.66
CYP2c9-inh 0.39
CYP2c9-sub 0.941
CYP2d6-inh 0.082
CYP2d6-sub 0.432
CYP3a4-inh 0.188
CYP3a4-sub 0.114
Excretion
CL 2.665
T12 0.385
Toxicity
hERG 0.035
Ames 0.223
ROA 0.518
SkinSen 0.973
Carcinogencity 0.611
EI 0.975
Respiratory 0.964
NR-Aromatase 0.024
Antiviral Prediction
Antiviral No
Prediction 0.673379
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A database of all the medicinal plants having PAN India presence.
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