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

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Chemoinformaics analysis of Cetyl behenate


Physiochemical Properties
Molecular Weight 565.024 nRot 35
Heavy Atom Molecular Weight 488.416 nRig 1
Exact Molecular Weight 564.585 nRing 0
Solubility: LogS -8.287 nHRing 0
Solubility: LogP 15.418 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 116 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 40 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 76 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 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 115.74
nHD 0 BPOL 78.8477
Medicinal Chemistry Properties
QED 0.056
Synth 1.974
Natural Product Likeliness 0.098
NR-PPAR-gamma 0.021
Drug Likeliness
Lipinski Rejected
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0
HIA 0.004
CACO-2 -5.487
Distribution
MDCK 0.00000129
BBB 0.001
PPB 1.0284
VDSS 5.016
Metabolism
FU 0.00532617
CYP1A2-inh 0.017
CYP1A2-sub 0.1
CYP2c19-inh 0.079
CYP2c19-sub 0.041
CYP2c9-inh 0.009
CYP2c9-sub 0.978
CYP2d6-inh 0.015
CYP2d6-sub 0.005
CYP3a4-inh 0.117
CYP3a4-sub 0.007
Excretion
CL 4.56
T12 0.005
Toxicity
hERG 0.679
Ames 0.005
ROA 0.005
SkinSen 0.988
Carcinogencity 0.013
EI 0.913
Respiratory 0.377
NR-Aromatase 0.044
Antiviral Prediction
Antiviral No
Prediction 0.527443
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