7-Methoxy-4-methylcoumarin

Introduction

CAS No. :	2555-28-4	MDL No. :	MFCD00009773
Formula :	C11H10O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UDFPKNSWSYBIHO-UHFFFAOYSA-N
M.W :	190.20	Pubchem ID :	390807
Synonyms :	7-Methoxy-4-methylcoumarin	Chemical Name :	7-Methoxy-4-methylcoumarin

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.18
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	53.94
TPSA :	39.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.22

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.247 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-2.69
Solubility :	0.385 mg/ml ; 0.00203 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.0142 mg/ml ; 0.0000745 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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