(S)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one

Introduction

CAS No. :	36052-37-6	MDL No. :	MFCD00238532
Formula :	C16H14O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QQQCWVDPMPFUGF-ZDUSSCGKSA-N
M.W :	270.28	Pubchem ID :	154279
Synonyms :		Chemical Name :	(S)-7-Hydroxy-5-methoxy-2-phenylchroman-4-one

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	74.02
TPSA :	55.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.13
Log Po/w (XLOGP3) :	2.65
Log Po/w (WLOGP) :	2.78
Log Po/w (MLOGP) :	1.52
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.086 mg/ml ; 0.000318 mol/l
Class :	Soluble
Log S (Ali) :	-3.47
Solubility :	0.0911 mg/ml ; 0.000337 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.7
Solubility :	0.00544 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.08

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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