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

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Chemoinformaics analysis of Hexadecanal


Physiochemical Properties
Molecular Weight 240.431 nRot 14
Heavy Atom Molecular Weight 208.175 nRig 6
Exact Molecular Weight 240.245 nRing 0
Solubility: LogS -2.053 nHRing 0
Solubility: LogP 2.968 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 32 No. of Saturated Hetero Cycles 0
No. of Carbon atom 16 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 48.8594
nHD 0 BPOL 32.9706
Medicinal Chemistry Properties
QED 0.627
Synth 1.657
Natural Product Likeliness -0.138
NR-PPAR-gamma 0.035
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.006
Pgp-sub 0.008
HIA 0.003
CACO-2 -4.357
Distribution
MDCK 0.0000262
BBB 0.584
PPB 0.907749
VDSS 1.59
Metabolism
FU 0.0985496
CYP1A2-inh 0.912
CYP1A2-sub 0.951
CYP2c19-inh 0.641
CYP2c19-sub 0.567
CYP2c9-inh 0.25
CYP2c9-sub 0.802
CYP2d6-inh 0.795
CYP2d6-sub 0.896
CYP3a4-inh 0.103
CYP3a4-sub 0.35
Excretion
CL 14.167
T12 0.849
Toxicity
hERG 0.015
Ames 0.165
ROA 0.155
SkinSen 0.792
Carcinogencity 0.289
EI 0.992
Respiratory 0.349
NR-Aromatase 0.013
Antiviral Prediction
Antiviral Yes
Prediction 0.730919
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