(S)-5,7-Dihydroxy-2-Phenylchroman-4-One

Introduction

CAS No. :	480-39-7	MDL No. :	MFCD06858345
Formula :	C15H12O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	URFCJEUYXNAHFI-ZDUSSCGKSA-N
M.W :	256.25	Pubchem ID :	68071
Synonyms :	(+)-Pinocoembrin;Dihydrochrysin;NSC 279005;(+)-Pinocembrin;Galangin flavanone	Chemical Name :	(S)-5,7-Dihydroxy-2-Phenylchroman-4-One

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.13
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.55
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	2.88
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0581 mg/ml ; 0.000227 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0293 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.0
Solubility :	0.0258 mg/ml ; 0.000101 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

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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