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

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Chemoinformaics analysis of Hentriacontan-2-one


Physiochemical Properties
Molecular Weight 450.836 nRot 28
Heavy Atom Molecular Weight 388.34 nRig 22
Exact Molecular Weight 450.48 nRing 0
Solubility: LogS -1.121 nHRing 0
Solubility: LogP 0.407 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 94 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 62 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 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 93.9132
nHD 0 BPOL 63.0668
Medicinal Chemistry Properties
QED 0.402
Synth 5.787
Natural Product Likeliness 2.022
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.021
HIA 0.925
CACO-2 -5.674
Distribution
MDCK 0.000412797
BBB 0.036
PPB 0.319298
VDSS 0.761
Metabolism
FU 0.772625
CYP1A2-inh 0.002
CYP1A2-sub 0.081
CYP2c19-inh 0.014
CYP2c19-sub 0.454
CYP2c9-inh 0.002
CYP2c9-sub 0.064
CYP2d6-inh 0.003
CYP2d6-sub 0.11
CYP3a4-inh 0.019
CYP3a4-sub 0.777
Excretion
CL 3.525
T12 0.942
Toxicity
hERG 0.01
Ames 0.676
ROA 0.76
SkinSen 0.06
Carcinogencity 0.944
EI 0.012
Respiratory 0.456
NR-Aromatase 0.002
Antiviral Prediction
Antiviral No
Prediction 0.715
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