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

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Chemoinformaics analysis of Salicylaldehyde


Physiochemical Properties
Molecular Weight 122.123 nRot 1
Heavy Atom Molecular Weight 116.075 nRig 7
Exact Molecular Weight 122.037 nRing 1
Solubility: LogS -1.474 nHRing 0
Solubility: LogP 1.665 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 7 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 2 No. of Arom Bond 6
nHA 2 APOL 17.2948
nHD 1 BPOL 6.88724
Medicinal Chemistry Properties
QED 0.568
Synth 1.836
Natural Product Likeliness 0.526
NR-PPAR-gamma 0.584
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.001
HIA 0.014
CACO-2 -4.384
Distribution
MDCK 0.0000154
BBB 0.517
PPB 0.746433
VDSS 0.896
Metabolism
FU 0.229751
CYP1A2-inh 0.744
CYP1A2-sub 0.123
CYP2c19-inh 0.152
CYP2c19-sub 0.151
CYP2c9-inh 0.073
CYP2c9-sub 0.788
CYP2d6-inh 0.039
CYP2d6-sub 0.507
CYP3a4-inh 0.018
CYP3a4-sub 0.22
Excretion
CL 8.141
T12 0.853
Toxicity
hERG 0.01
Ames 0.271
ROA 0.033
SkinSen 0.706
Carcinogencity 0.357
EI 0.995
Respiratory 0.965
NR-Aromatase 0.024
Antiviral Prediction
Antiviral No
Prediction 0.866446
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