5-Methoxy-2,2-dimethylchroman-4-one

Introduction

CAS No. :	98910-61-3	MDL No. :	MFCD15527104
Formula :	C12H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RWFBDXQSHYXJRA-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	11790374
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.16
TPSA :	35.53 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) :	-6.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.3
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	2.18

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.538 mg/ml ; 0.00261 mol/l
Class :	Soluble
Log S (Ali) :	-2.33
Solubility :	0.962 mg/ml ; 0.00466 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.75
Solubility :	0.0364 mg/ml ; 0.000177 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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