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

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Chemoinformaics analysis of Nicotinamide


Physiochemical Properties
Molecular Weight 122.127 nRot 1
Heavy Atom Molecular Weight 116.079 nRig 7
Exact Molecular Weight 122.048 nRing 1
Solubility: LogS 0.451 nHRing 1
Solubility: LogP -0.246 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 15 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 6 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 17.0228
nHD 1 BPOL 7.45724
Medicinal Chemistry Properties
QED 0.577
Synth 1.691
Natural Product Likeliness -1.299
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.15
HIA 0.009
CACO-2 -4.31
Distribution
MDCK 0.0000222
BBB 0.876
PPB 0.220228
VDSS 1.175
Metabolism
FU 0.823326
CYP1A2-inh 0.31
CYP1A2-sub 0.756
CYP2c19-inh 0.057
CYP2c19-sub 0.071
CYP2c9-inh 0.015
CYP2c9-sub 0.208
CYP2d6-inh 0.019
CYP2d6-sub 0.31
CYP3a4-inh 0.024
CYP3a4-sub 0.215
Excretion
CL 7.91
T12 0.308
Toxicity
hERG 0.069
Ames 0.011
ROA 0.3
SkinSen 0.543
Carcinogencity 0.306
EI 0.961
Respiratory 0.072
NR-Aromatase 0.004
Antiviral Prediction
Antiviral No
Prediction 0.86246
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