15088-78-5 2-Phenylacetic dithioperoxyanhydride

Introduction

CAS No. :	15088-78-5	MDL No. :	MFCD00513572
Formula :	C16H14O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IXGZXXBJSZISOO-UHFFFAOYSA-N
M.W :	302.41	Pubchem ID :	3378603
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.12
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.9
TPSA :	84.74 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.0
Solubility :	0.0301 mg/ml ; 0.0000994 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.13
Solubility :	0.00225 mg/ml ; 0.00000743 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.83
Solubility :	0.000447 mg/ml ; 0.00000148 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.51

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

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