4-(Chloromethyl)-7-hydroxy-2H-chromen-2-one

Introduction

CAS No. :	25392-41-0	MDL No. :	MFCD00467168
Formula :	C10H7ClO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	TXSLBPGPBNGHRW-UHFFFAOYSA-N
M.W :	210.61	Pubchem ID :	5398846
Synonyms :		Chemical Name :	4-(Chloromethyl)-7-hydroxy-2H-chromen-2-one

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.27
TPSA :	50.44 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	1.92
Log Po/w (WLOGP) :	2.09
Log Po/w (MLOGP) :	1.63
Log Po/w (SILICOS-IT) :	2.91
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.32 mg/ml ; 0.00152 mol/l
Class :	Soluble
Log S (Ali) :	-2.6
Solubility :	0.526 mg/ml ; 0.0025 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0182 mg/ml ; 0.0000863 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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