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

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Chemoinformaics analysis of 4-Methoxycoumarin


Physiochemical Properties
Molecular Weight 176.171 nRot 1
Heavy Atom Molecular Weight 168.107 nRig 12
Exact Molecular Weight 176.047 nRing 2
Solubility: LogS -2.077 nHRing 1
Solubility: LogP 1.745 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 21 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 13 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 8 No. of Saturated Hetero Cycles 0
No. of Carbon atom 10 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 3 No. of Arom Bond 11
nHA 3 APOL 24.4403
nHD 0 BPOL 12.3657
Medicinal Chemistry Properties
QED 0.622
Synth 1.782
Natural Product Likeliness 0.362
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.013
Pgp-sub 0.537
HIA 0.005
CACO-2 -4.674
Distribution
MDCK 0.0000263
BBB 0.268
PPB 0.728791
VDSS 0.828
Metabolism
FU 0.229824
CYP1A2-inh 0.979
CYP1A2-sub 0.961
CYP2c19-inh 0.514
CYP2c19-sub 0.5
CYP2c9-inh 0.08
CYP2c9-sub 0.857
CYP2d6-inh 0.061
CYP2d6-sub 0.882
CYP3a4-inh 0.053
CYP3a4-sub 0.344
Excretion
CL 10.486
T12 0.768
Toxicity
hERG 0.233
Ames 0.114
ROA 0.417
SkinSen 0.226
Carcinogencity 0.848
EI 0.989
Respiratory 0.186
NR-Aromatase 0.039
Antiviral Prediction
Antiviral No
Prediction 0.780665
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