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4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one

4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one

CAS No. :82-02-0MDL No. :MFCD00005007Formula :C14H12O5Boiling Point :-Linear Structure Formula :(CH3)3C11H3O5InChI Key :

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CAS No. :82-02-0 Brand :Qitai
Formula :C14H12O5 M.W :260.24

Introduction

CAS No. :82-02-0 MDL No. :MFCD00005007
Formula : C14H12O5 Boiling Point : -
Linear Structure Formula :(CH3)3C11H3O5 InChI Key :HSMPDPBYAYSOBC-UHFFFAOYSA-N
M.W : 260.24 Pubchem ID :3828
Synonyms :
Amicardine;Corafurone;Mefurina;Lynamine;Keloid;Kelicor;Eskel;Coronin;Chellin;Amiptan;Kelincor;Kalangin;Visnagalin;Viscardan;Visammimix;Medekellin;Khellinorm;Khellanals;Khellamine;Khelangin;Kelicorin;Deltoside;Benecardin;Ammipuran;Amikellin;Interkhellin;Interkellin;Gynokhellan;Ammivisnagen;Ammispasmin;Visammin;Rykellin;Kelourin;Methafrone
Chemical Name :4,9-Dimethoxy-7-methyl-5H-furo[3,2-g]chromen-5-one

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.21
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 70.21
TPSA : 61.81 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.63
Log Po/w (XLOGP3) : 2.26
Log Po/w (WLOGP) : 2.86
Log Po/w (MLOGP) : 0.34
Log Po/w (SILICOS-IT) : 3.37
Consensus Log Po/w : 2.29

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.25
Solubility : 0.146 mg/ml ; 0.00056 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.166 mg/ml ; 0.000639 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.15
Solubility : 0.00186 mg/ml ; 0.00000713 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 3.16
Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301-H315 Packing Group:Ⅲ
GHS Pictogram:

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