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

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Chemoinformaics analysis of CANANGINE


Physiochemical Properties
Molecular Weight 204.232 nRot 0
Heavy Atom Molecular Weight 196.168 nRig 19
Exact Molecular Weight 204.069 nRing 4
Solubility: LogS -3.599 nHRing 2
Solubility: LogP 2.457 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 2
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 16
No. of Oxygen atom 0 No. of Arom Bond 17
nHA 2 APOL 30.9143
nHD 0 BPOL 10.3057
Medicinal Chemistry Properties
QED 0.439
Synth 2.223
Natural Product Likeliness 0.289
NR-PPAR-gamma 0.935
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.01
Pgp-sub 0.034
HIA 0.006
CACO-2 -4.689
Distribution
MDCK 0.0000345
BBB 0.942
PPB 0.950202
VDSS 1.521
Metabolism
FU 0.031022
CYP1A2-inh 0.938
CYP1A2-sub 0.327
CYP2c19-inh 0.616
CYP2c19-sub 0.106
CYP2c9-inh 0.142
CYP2c9-sub 0.859
CYP2d6-inh 0.07
CYP2d6-sub 0.885
CYP3a4-inh 0.329
CYP3a4-sub 0.139
Excretion
CL 3.658
T12 0.168
Toxicity
hERG 0.103
Ames 0.917
ROA 0.367
SkinSen 0.681
Carcinogencity 0.275
EI 0.983
Respiratory 0.964
NR-Aromatase 0.79
Antiviral Prediction
Antiviral Yes
Prediction 0.624443
OSADHI

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

Our Other Tools

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  • Aromatic–Aromatic Interactions Database (A2ID)
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