7-Hydroxychroman-4-one

Introduction

CAS No. :	76240-27-2	MDL No. :	MFCD08669475
Formula :	C9H8O3	Boiling Point :	-
Linear Structure Formula :	HOC6H3C(O)CH2CH2O	InChI Key :	XJWBVGDAFGVJEG-UHFFFAOYSA-N
M.W :	164.16	Pubchem ID :	10855817
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.04
TPSA :	46.53 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) :	-6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	1.02
Log Po/w (WLOGP) :	1.36
Log Po/w (MLOGP) :	0.43
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.21 mg/ml ; 0.0135 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	4.25 mg/ml ; 0.0259 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.878 mg/ml ; 0.00535 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.98

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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