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

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Chemoinformaics analysis of Hexacosanyl Palmitate


Physiochemical Properties
Molecular Weight 621.132 nRot 39
Heavy Atom Molecular Weight 536.46 nRig 1
Exact Molecular Weight 620.647 nRing 0
Solubility: LogS -8.535 nHRing 0
Solubility: LogP 16.985 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 128 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 44 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 84 No. of Saturated Hetero Cycles 0
No. of Carbon atom 42 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 127.755
nHD 0 BPOL 86.8734
Medicinal Chemistry Properties
QED 0.05
Synth 2.039
Natural Product Likeliness 0.089
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.005
CACO-2 -5.614
Distribution
MDCK 0.000000676
BBB 0
PPB 1.05516
VDSS 5.593
Metabolism
FU 0.00402289
CYP1A2-inh 0.01
CYP1A2-sub 0.087
CYP2c19-inh 0.062
CYP2c19-sub 0.038
CYP2c9-inh 0.004
CYP2c9-sub 0.983
CYP2d6-inh 0.006
CYP2d6-sub 0.003
CYP3a4-inh 0.089
CYP3a4-sub 0.005
Excretion
CL 4.436
T12 0.003
Toxicity
hERG 0.67
Ames 0.005
ROA 0.004
SkinSen 0.991
Carcinogencity 0.009
EI 0.912
Respiratory 0.285
NR-Aromatase 0.027
Antiviral Prediction
Antiviral No
Prediction 0.547642
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