4-Methoxy-2-tosylisoindoline

Introduction

CAS No. :	1025424-03-6	MDL No. :	MFCD28101741
Formula :	C16H17NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUZKAVFZTPKEOZ-UHFFFAOYSA-N
M.W :	303.38	Pubchem ID :	84820106
Synonyms :

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	85.14
TPSA :	54.99 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	2.47
Log Po/w (WLOGP) :	3.1
Log Po/w (MLOGP) :	1.99
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.5
Solubility :	0.0955 mg/ml ; 0.000315 mol/l
Class :	Soluble
Log S (Ali) :	-3.27
Solubility :	0.163 mg/ml ; 0.000538 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.23
Solubility :	0.00179 mg/ml ; 0.0000059 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

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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