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

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Chemoinformaics analysis of Aliphatic Amide


Physiochemical Properties
Molecular Weight 281.484 nRot 15
Heavy Atom Molecular Weight 246.204 nRig 2
Exact Molecular Weight 281.272 nRing 0
Solubility: LogS -5.44 nHRing 0
Solubility: LogP 6.443 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 20 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 35 No. of Saturated Hetero Cycles 0
No. of Carbon atom 18 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 55.2998
nHD 1 BPOL 35.4102
Medicinal Chemistry Properties
QED 0.312
Synth 2.103
Natural Product Likeliness 0.57
NR-PPAR-gamma 0.746
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.008
HIA 0.003
CACO-2 -4.754
Distribution
MDCK 0.0000205
BBB 0.383
PPB 0.977693
VDSS 1.437
Metabolism
FU 0.0142721
CYP1A2-inh 0.518
CYP1A2-sub 0.193
CYP2c19-inh 0.415
CYP2c19-sub 0.055
CYP2c9-inh 0.266
CYP2c9-sub 0.932
CYP2d6-inh 0.072
CYP2d6-sub 0.104
CYP3a4-inh 0.383
CYP3a4-sub 0.032
Excretion
CL 5.364
T12 0.103
Toxicity
hERG 0.286
Ames 0.007
ROA 0.01
SkinSen 0.955
Carcinogencity 0.061
EI 0.904
Respiratory 0.111
NR-Aromatase 0.1
Antiviral Prediction
Antiviral Yes
Prediction 0.573174
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