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

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Chemoinformaics analysis of CANADALINE


Physiochemical Properties
Molecular Weight 369.417 nRot 5
Heavy Atom Molecular Weight 346.233 nRig 22
Exact Molecular Weight 369.158 nRing 4
Solubility: LogS -2.993 nHRing 2
Solubility: LogP 2.907 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 27 No. of Aromatic Carbocycles 2
nHetero 6 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 23 No. of Saturated Hetero Cycles 0
No. of Carbon atom 21 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 5 No. of Arom Bond 12
nHA 6 APOL 55.5162
nHD 0 BPOL 32.5958
Medicinal Chemistry Properties
QED 0.755
Synth 3.174
Natural Product Likeliness 1.079
NR-PPAR-gamma 0.013
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.013
Pgp-sub 0.29
HIA 0.002
CACO-2 -4.694
Distribution
MDCK 0.0000215
BBB 0.986
PPB 0.903328
VDSS 2.035
Metabolism
FU 0.0668543
CYP1A2-inh 0.867
CYP1A2-sub 0.934
CYP2c19-inh 0.472
CYP2c19-sub 0.939
CYP2c9-inh 0.02
CYP2c9-sub 0.757
CYP2d6-inh 0.95
CYP2d6-sub 0.929
CYP3a4-inh 0.892
CYP3a4-sub 0.92
Excretion
CL 12.415
T12 0.335
Toxicity
hERG 0.583
Ames 0.59
ROA 0.682
SkinSen 0.343
Carcinogencity 0.858
EI 0.01
Respiratory 0.931
NR-Aromatase 0.089
Antiviral Prediction
Antiviral No
Prediction 0.556698
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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