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

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Chemoinformaics analysis of CANALINE


Physiochemical Properties
Molecular Weight 134.135 nRot 4
Heavy Atom Molecular Weight 124.055 nRig 1
Exact Molecular Weight 134.069 nRing 0
Solubility: LogS -0.107 nHRing 0
Solubility: LogP -3.574 No. of Aliphatic Rings 0
Acid Count 1 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 19 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 9 No. of Aromatic Carbocycles 0
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 4 No. of Saturated Rings 0
No. of Nitrogen atom 2 No. of Arom Atom 0
No. of Oxygen atom 3 No. of Arom Bond 0
nHA 4 APOL 17.9539
nHD 3 BPOL 10.3561
Medicinal Chemistry Properties
QED 0.414
Synth 3.152
Natural Product Likeliness 1.512
NR-PPAR-gamma 0.004
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.001
Pgp-sub 0.037
HIA 0.041
CACO-2 -6.147
Distribution
MDCK 0.00398446
BBB 0.397
PPB 0.112331
VDSS 0.569
Metabolism
FU 0.872257
CYP1A2-inh 0.008
CYP1A2-sub 0.053
CYP2c19-inh 0.04
CYP2c19-sub 0.05
CYP2c9-inh 0.019
CYP2c9-sub 0.348
CYP2d6-inh 0.039
CYP2d6-sub 0.193
CYP3a4-inh 0.009
CYP3a4-sub 0.018
Excretion
CL 5.287
T12 0.571
Toxicity
hERG 0.024
Ames 0.926
ROA 0.09
SkinSen 0.326
Carcinogencity 0.171
EI 0.099
Respiratory 0.111
NR-Aromatase 0.005
Antiviral Prediction
Antiviral No
Prediction 0.949107
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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