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

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Chemoinformaics analysis of Coumarine


Physiochemical Properties
Molecular Weight 146.145 nRot 0
Heavy Atom Molecular Weight 140.097 nRig 12
Exact Molecular Weight 146.037 nRing 2
Solubility: LogS -2.019 nHRing 1
Solubility: LogP 1.672 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 17 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 1
nHetero 2 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 6 No. of Saturated Hetero Cycles 0
No. of Carbon atom 9 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 2 No. of Arom Bond 11
nHA 2 APOL 20.6348
nHD 0 BPOL 8.62324
Medicinal Chemistry Properties
QED 0.53
Synth 1.672
Natural Product Likeliness 0.234
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.01
Pgp-sub 0.642
HIA 0.005
CACO-2 -4.582
Distribution
MDCK 0.0000211
BBB 0.172
PPB 0.87262
VDSS 0.833
Metabolism
FU 0.122522
CYP1A2-inh 0.984
CYP1A2-sub 0.904
CYP2c19-inh 0.564
CYP2c19-sub 0.111
CYP2c9-inh 0.081
CYP2c9-sub 0.635
CYP2d6-inh 0.212
CYP2d6-sub 0.638
CYP3a4-inh 0.029
CYP3a4-sub 0.296
Excretion
CL 10.851
T12 0.721
Toxicity
hERG 0.165
Ames 0.219
ROA 0.672
SkinSen 0.241
Carcinogencity 0.892
EI 0.992
Respiratory 0.115
NR-Aromatase 0.012
Antiviral Prediction
Antiviral No
Prediction 0.745935
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