7-Hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde

Introduction

CAS No. :	14003-96-4	MDL No. :	MFCD12027255
Formula :	C11H8O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RTHHSXOVIJWFQP-UHFFFAOYSA-N
M.W :	204.18	Pubchem ID :	12934390
Synonyms :	IRE1 Inhibitor III	Chemical Name :	7-Hydroxy-4-methyl-2-oxo-2H-chromene-8-carbaldehyde

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.86
TPSA :	67.51 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.12
Log Po/w (XLOGP3) :	1.48
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	0.7
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	1.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.699 mg/ml ; 0.00342 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.639 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0855 mg/ml ; 0.000419 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

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

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