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

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Chemoinformaics analysis of Dodec-11-en-1-al


Physiochemical Properties
Molecular Weight 182.307 nRot 10
Heavy Atom Molecular Weight 160.131 nRig 2
Exact Molecular Weight 182.167 nRing 0
Solubility: LogS -3.572 nHRing 0
Solubility: LogP 4.041 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 0.284
Synth 2.227
Natural Product Likeliness 1.215
NR-PPAR-gamma 0.507
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.04
Pgp-sub 0
HIA 0.006
CACO-2 -4.661
Distribution
MDCK 0.0000197
BBB 0.995
PPB 0.749526
VDSS 1.566
Metabolism
FU 0.116935
CYP1A2-inh 0.684
CYP1A2-sub 0.323
CYP2c19-inh 0.4
CYP2c19-sub 0.159
CYP2c9-inh 0.231
CYP2c9-sub 0.879
CYP2d6-inh 0.145
CYP2d6-sub 0.557
CYP3a4-inh 0.403
CYP3a4-sub 0.102
Excretion
CL 4.109
T12 0.394
Toxicity
hERG 0.109
Ames 0.43
ROA 0.036
SkinSen 0.978
Carcinogencity 0.191
EI 0.987
Respiratory 0.962
NR-Aromatase 0.033
Antiviral Prediction
Antiviral No
Prediction 0.673379
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