9H-Xanthen-9-one

Introduction

CAS No. :	90-47-1	MDL No. :	MFCD00005060
Formula :	C13H8O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JNELGWHKGNBSMD-UHFFFAOYSA-N
M.W :	196.20	Pubchem ID :	7020
Synonyms :		Chemical Name :	9H-Xanthen-9-one

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	59.99
TPSA :	30.21 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) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.39
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0257 mg/ml ; 0.000131 mol/l
Class :	Soluble
Log S (Ali) :	-3.7
Solubility :	0.0388 mg/ml ; 0.000198 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.29
Solubility :	0.00101 mg/ml ; 0.00000513 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.76

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P301+P310-P305+P351+P338	UN#:	2811
Hazard Statements:	H301-H315-H319	Packing Group:	Ⅲ
GHS Pictogram:

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