9,9-Dimethyl-9H-xanthene

Introduction

CAS No. :	19814-75-6	MDL No. :	MFCD00134434
Formula :	C15H14O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MTVNAPYHLASOSX-UHFFFAOYSA-N
M.W :	210.27	Pubchem ID :	606997
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	65.47
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.79
Log Po/w (XLOGP3) :	4.32
Log Po/w (WLOGP) :	4.12
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	4.13
Consensus Log Po/w :	3.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.42
Solubility :	0.00799 mg/ml ; 0.000038 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.23
Solubility :	0.0124 mg/ml ; 0.0000592 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.7
Solubility :	0.000423 mg/ml ; 0.00000201 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.55

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280	UN#:	N/A
Hazard Statements:	H317	Packing Group:	N/A
GHS Pictogram:

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