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

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Chemoinformaics analysis of CANTLEYINE


Physiochemical Properties
Molecular Weight 207.229 nRot 1
Heavy Atom Molecular Weight 194.125 nRig 11
Exact Molecular Weight 207.09 nRing 2
Solubility: LogS -1.73 nHRing 1
Solubility: LogP 0.757 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 1
Atoms Count 28 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 13 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 6
No. of Oxygen atom 3 No. of Arom Bond 6
nHA 4 APOL 30.5443
nHD 1 BPOL 16.7857
Medicinal Chemistry Properties
QED 0.695
Synth 3.542
Natural Product Likeliness 1.424
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0
Pgp-sub 0.053
HIA 0.015
CACO-2 -4.389
Distribution
MDCK 0.0000193
BBB 0.951
PPB 0.593719
VDSS 1.36
Metabolism
FU 0.392357
CYP1A2-inh 0.648
CYP1A2-sub 0.938
CYP2c19-inh 0.125
CYP2c19-sub 0.808
CYP2c9-inh 0.033
CYP2c9-sub 0.458
CYP2d6-inh 0.009
CYP2d6-sub 0.381
CYP3a4-inh 0.395
CYP3a4-sub 0.441
Excretion
CL 11.624
T12 0.654
Toxicity
hERG 0.046
Ames 0.014
ROA 0.481
SkinSen 0.253
Carcinogencity 0.166
EI 0.04
Respiratory 0.153
NR-Aromatase 0.298
Antiviral Prediction
Antiviral No
Prediction 0.727277
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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