14H-Anthra[2,1,9-mna]thioxanthen-14-one

Introduction

CAS No. :	16294-75-0	MDL No. :	MFCD00800439
Formula :	C23H12OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NVNWZZLOQBHTCW-UHFFFAOYSA-N
M.W :	336.41	Pubchem ID :	85358
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	24
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	109.31
TPSA :	45.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	6.08
Log Po/w (WLOGP) :	6.31
Log Po/w (MLOGP) :	4.9
Log Po/w (SILICOS-IT) :	7.45
Consensus Log Po/w :	5.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.47
Solubility :	0.000115 mg/ml ; 0.000000342 mol/l
Class :	Poorly soluble
Log S (Ali) :	-6.81
Solubility :	0.0000519 mg/ml ; 0.000000154 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.5
Solubility :	0.000000107 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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