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

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Chemoinformaics analysis of (+) Nornicotine


Physiochemical Properties
Molecular Weight 148.209 nRot 1
Heavy Atom Molecular Weight 136.113 nRig 11
Exact Molecular Weight 148.1 nRing 2
Solubility: LogS 0.513 nHRing 2
Solubility: LogP 0.622 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 23 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 2 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 9 No. of Saturated Rings 1
No. of Nitrogen atom 2 No. of Arom Atom 6
No. of Oxygen atom 0 No. of Arom Bond 6
nHA 2 APOL 25.2315
nHD 1 BPOL 13.7485
Medicinal Chemistry Properties
QED 0.653
Synth 2.698
Natural Product Likeliness -0.092
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.008
HIA 0.011
CACO-2 -4.446
Distribution
MDCK 0.00000913
BBB 0.791
PPB 0.148384
VDSS 2.575
Metabolism
FU 0.845607
CYP1A2-inh 0.07
CYP1A2-sub 0.732
CYP2c19-inh 0.106
CYP2c19-sub 0.851
CYP2c9-inh 0.01
CYP2c9-sub 0.449
CYP2d6-inh 0.058
CYP2d6-sub 0.889
CYP3a4-inh 0.167
CYP3a4-sub 0.468
Excretion
CL 8.897
T12 0.448
Toxicity
hERG 0.048
Ames 0.014
ROA 0.871
SkinSen 0.904
Carcinogencity 0.095
EI 0.044
Respiratory 0.923
NR-Aromatase 0.216
Antiviral Prediction
Antiviral No
Prediction 0.898791
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