442549-42-0 4-(4-(Methylsulfonyl)piperazin-1-yl)aniline

Introduction

CAS No. :	442549-42-0	MDL No. :	MFCD03848236
Formula :	C11H17N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFLQDPGZILSRHW-UHFFFAOYSA-N
M.W :	255.34	Pubchem ID :	941914
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	76.07
TPSA :	75.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	0.42
Log Po/w (WLOGP) :	0.68
Log Po/w (MLOGP) :	0.07
Log Po/w (SILICOS-IT) :	-0.43
Consensus Log Po/w :	0.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.89 mg/ml ; 0.0152 mol/l
Class :	Very soluble
Log S (Ali) :	-1.56
Solubility :	6.99 mg/ml ; 0.0274 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.14
Solubility :	1.86 mg/ml ; 0.00729 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	2.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.2

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

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