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

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Chemoinformaics analysis of Dl-Lobeline


Physiochemical Properties
Molecular Weight 337.463 nRot 6
Heavy Atom Molecular Weight 310.247 nRig 19
Exact Molecular Weight 337.204 nRing 3
Solubility: LogS -3.547 nHRing 1
Solubility: LogP 3.186 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 52 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 25 No. of Aromatic Carbocycles 2
nHetero 3 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 27 No. of Saturated Hetero Cycles 1
No. of Carbon atom 22 No. of Saturated Rings 1
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 2 No. of Arom Bond 12
nHA 3 APOL 57.4474
nHD 1 BPOL 29.6646
Medicinal Chemistry Properties
QED 0.802
Synth 3.109
Natural Product Likeliness 0.506
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.831
Pgp-sub 0.038
HIA 0.043
CACO-2 -4.915
Distribution
MDCK 0.0000171
BBB 0.777
PPB 0.74438
VDSS 1.845
Metabolism
FU 0.19949
CYP1A2-inh 0.225
CYP1A2-sub 0.415
CYP2c19-inh 0.141
CYP2c19-sub 0.906
CYP2c9-inh 0.055
CYP2c9-sub 0.087
CYP2d6-inh 0.989
CYP2d6-sub 0.873
CYP3a4-inh 0.052
CYP3a4-sub 0.855
Excretion
CL 9.956
T12 0.389
Toxicity
hERG 0.87
Ames 0.079
ROA 0.313
SkinSen 0.672
Carcinogencity 0.109
EI 0.011
Respiratory 0.816
NR-Aromatase 0.003
Antiviral Prediction
Antiviral No
Prediction 0.775883
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