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

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Chemoinformaics analysis of COUMARINS


Physiochemical Properties
Molecular Weight 308.333 nRot 4
Heavy Atom Molecular Weight 292.205 nRig 19
Exact Molecular Weight 308.105 nRing 3
Solubility: LogS -4.624 nHRing 1
Solubility: LogP 2.701 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 23 No. of Aromatic Carbocycles 2
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 16 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 4 No. of Arom Bond 17
nHA 4 APOL 45.6067
nHD 1 BPOL 19.5233
Medicinal Chemistry Properties
QED 0.748
Synth 2.627
Natural Product Likeliness 0.393
NR-PPAR-gamma 0.976
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.016
Pgp-sub 0.99
HIA 0.005
CACO-2 -4.764
Distribution
MDCK 0.0000271
BBB 0.172
PPB 0.993706
VDSS 0.259
Metabolism
FU 0.00846268
CYP1A2-inh 0.452
CYP1A2-sub 0.941
CYP2c19-inh 0.909
CYP2c19-sub 0.89
CYP2c9-inh 0.92
CYP2c9-sub 0.966
CYP2d6-inh 0.026
CYP2d6-sub 0.6
CYP3a4-inh 0.229
CYP3a4-sub 0.836
Excretion
CL 0.447
T12 0.177
Toxicity
hERG 0.028
Ames 0.077
ROA 0.933
SkinSen 0.132
Carcinogencity 0.522
EI 0.019
Respiratory 0.065
NR-Aromatase 0.232
Antiviral Prediction
Antiviral Yes
Prediction 0.783408
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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