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

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Chemoinformaics analysis of 7-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 -2.261 nHRing 1
Solubility: LogP 1.814 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 1.795
Natural Product Likeliness 0.409
NR-PPAR-gamma 0.003
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.02
Pgp-sub 0.13
HIA 0.005
CACO-2 -4.643
Distribution
MDCK 0.0000226
BBB 0.204
PPB 0.853109
VDSS 0.784
Metabolism
FU 0.160285
CYP1A2-inh 0.982
CYP1A2-sub 0.959
CYP2c19-inh 0.525
CYP2c19-sub 0.191
CYP2c9-inh 0.068
CYP2c9-sub 0.897
CYP2d6-inh 0.743
CYP2d6-sub 0.906
CYP3a4-inh 0.319
CYP3a4-sub 0.443
Excretion
CL 11.514
T12 0.627
Toxicity
hERG 0.245
Ames 0.178
ROA 0.277
SkinSen 0.253
Carcinogencity 0.89
EI 0.987
Respiratory 0.081
NR-Aromatase 0.014
Antiviral Prediction
Antiviral No
Prediction 0.754517
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A database of all the medicinal plants having PAN India presence.
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