2-Isopropylthioxanthone

Introduction

CAS No. :	5495-84-1	MDL No. :	MFCD00055658
Formula :	C16H14OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KTALPKYXQZGAEG-UHFFFAOYSA-N
M.W :	254.35	Pubchem ID :	79633
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.19
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	80.18
TPSA :	45.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	5.12
Log Po/w (WLOGP) :	4.54
Log Po/w (MLOGP) :	3.76
Log Po/w (SILICOS-IT) :	5.75
Consensus Log Po/w :	4.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00179 mg/ml ; 0.00000705 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.82
Solubility :	0.000389 mg/ml ; 0.00000153 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.17
Solubility :	0.000172 mg/ml ; 0.000000678 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P501-P270-P264-P301+P312+P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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