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

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Chemoinformaics analysis of Cotinine


Physiochemical Properties
Molecular Weight 176.219 nRot 1
Heavy Atom Molecular Weight 164.123 nRig 5
Exact Molecular Weight 176.095 nRing 2
Solubility: LogS -3.658 nHRing 2
Solubility: LogP 3.787 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 25 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 13 No. of Aromatic Carbocycles 0
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 12 No. of Saturated Hetero Cycles 1
No. of Carbon atom 10 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 1 No. of Arom Bond 6
nHA 2 APOL 27.7035
nHD 0 BPOL 15.7565
Medicinal Chemistry Properties
QED 0.583
Synth 1.781
Natural Product Likeliness -0.368
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.138
HIA 0.003
CACO-2 -4.272
Distribution
MDCK 0.0000212
BBB 0.611
PPB 0.954813
VDSS 2.485
Metabolism
FU 0.0447148
CYP1A2-inh 0.983
CYP1A2-sub 0.853
CYP2c19-inh 0.817
CYP2c19-sub 0.245
CYP2c9-inh 0.662
CYP2c9-sub 0.7
CYP2d6-inh 0.038
CYP2d6-sub 0.34
CYP3a4-inh 0.046
CYP3a4-sub 0.259
Excretion
CL 9.353
T12 0.616
Toxicity
hERG 0.089
Ames 0.031
ROA 0.611
SkinSen 0.409
Carcinogencity 0.508
EI 0.993
Respiratory 0.911
NR-Aromatase 0.007
Antiviral Prediction
Antiviral No
Prediction 0.880761
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