7-Methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one

Introduction

CAS No. :	484-12-8	MDL No. :	MFCD00076049
Formula :	C15H16O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MBRLOUHOWLUMFF-UHFFFAOYSA-N
M.W :	244.29	Pubchem ID :	10228
Synonyms :	Osthol;NSC 31868;Ostol;Ostole;7-Methoxy-8-(3-methyl-2-butenyl)coumarin	Chemical Name :	7-Methoxy-8-(3-methylbut-2-en-1-yl)-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.27
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.7
TPSA :	39.44 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.93
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	3.31
Log Po/w (MLOGP) :	2.63
Log Po/w (SILICOS-IT) :	4.03
Consensus Log Po/w :	3.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.97
Solubility :	0.0263 mg/ml ; 0.000108 mol/l
Class :	Soluble
Log S (Ali) :	-4.33
Solubility :	0.0113 mg/ml ; 0.0000464 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.01
Solubility :	0.00237 mg/ml ; 0.00000968 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.13

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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