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

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Chemoinformaics analysis of COCLAURINE


Physiochemical Properties
Molecular Weight 285.343 nRot 3
Heavy Atom Molecular Weight 266.191 nRig 17
Exact Molecular Weight 285.137 nRing 3
Solubility: LogS -2.22 nHRing 1
Solubility: LogP 1.726 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 2
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 40 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 19 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 1 No. of Arom Atom 12
No. of Oxygen atom 3 No. of Arom Bond 12
nHA 4 APOL 44.5651
nHD 3 BPOL 21.3669
Medicinal Chemistry Properties
QED 0.811
Synth 2.732
Natural Product Likeliness 1.365
NR-PPAR-gamma 0.006
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.019
Pgp-sub 0.09
HIA 0.01
CACO-2 -4.925
Distribution
MDCK 0.0000114
BBB 0.091
PPB 0.483833
VDSS 1.977
Metabolism
FU 0.389579
CYP1A2-inh 0.248
CYP1A2-sub 0.937
CYP2c19-inh 0.299
CYP2c19-sub 0.385
CYP2c9-inh 0.026
CYP2c9-sub 0.694
CYP2d6-inh 0.723
CYP2d6-sub 0.923
CYP3a4-inh 0.029
CYP3a4-sub 0.744
Excretion
CL 13.645
T12 0.851
Toxicity
hERG 0.568
Ames 0.379
ROA 0.806
SkinSen 0.913
Carcinogencity 0.075
EI 0.011
Respiratory 0.762
NR-Aromatase 0.376
Antiviral Prediction
Antiviral Yes
Prediction 0.670774
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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