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

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Chemoinformaics analysis of 4-Hexadecanone


Physiochemical Properties
Molecular Weight 240.431 nRot 13
Heavy Atom Molecular Weight 208.175 nRig 1
Exact Molecular Weight 240.245 nRing 0
Solubility: LogS -5.807 nHRing 0
Solubility: LogP 5.897 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 0.379
Synth 1.851
Natural Product Likeliness 0.604
NR-PPAR-gamma 0.967
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.051
Pgp-sub 0.001
HIA 0.002
CACO-2 -4.69
Distribution
MDCK 0.0000111
BBB 0.78
PPB 0.977149
VDSS 1.444
Metabolism
FU 0.0151922
CYP1A2-inh 0.396
CYP1A2-sub 0.244
CYP2c19-inh 0.393
CYP2c19-sub 0.072
CYP2c9-inh 0.228
CYP2c9-sub 0.951
CYP2d6-inh 0.036
CYP2d6-sub 0.225
CYP3a4-inh 0.244
CYP3a4-sub 0.06
Excretion
CL 5.77
T12 0.59
Toxicity
hERG 0.141
Ames 0.007
ROA 0.045
SkinSen 0.785
Carcinogencity 0.046
EI 0.965
Respiratory 0.916
NR-Aromatase 0.052
Antiviral Prediction
Antiviral Yes
Prediction 0.712371
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A database of all the medicinal plants having PAN India presence.
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