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

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Chemoinformaics analysis of 7-Prenyloxycoumarin


Physiochemical Properties
Molecular Weight 230.263 nRot 3
Heavy Atom Molecular Weight 216.151 nRig 13
Exact Molecular Weight 230.094 nRing 2
Solubility: LogS -3.828 nHRing 1
Solubility: LogP 3.577 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 31 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 1
nHetero 3 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 14 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 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 35.1211
nHD 0 BPOL 18.3849
Medicinal Chemistry Properties
QED 0.6
Synth 2.231
Natural Product Likeliness 0.93
NR-PPAR-gamma 0.005
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.04
Pgp-sub 0.038
HIA 0.004
CACO-2 -4.688
Distribution
MDCK 0.0000205
BBB 0.038
PPB 0.883508
VDSS 1.236
Metabolism
FU 0.0921241
CYP1A2-inh 0.978
CYP1A2-sub 0.659
CYP2c19-inh 0.863
CYP2c19-sub 0.123
CYP2c9-inh 0.401
CYP2c9-sub 0.888
CYP2d6-inh 0.568
CYP2d6-sub 0.865
CYP3a4-inh 0.22
CYP3a4-sub 0.307
Excretion
CL 14.407
T12 0.259
Toxicity
hERG 0.067
Ames 0.221
ROA 0.061
SkinSen 0.282
Carcinogencity 0.786
EI 0.943
Respiratory 0.146
NR-Aromatase 0.043
Antiviral Prediction
Antiviral No
Prediction 0.730001
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A database of all the medicinal plants having PAN India presence.
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