41608-73-5 2-Methoxy-4-(methylsulfonyl)aniline

Introduction

CAS No. :	41608-73-5	MDL No. :	MFCD18861008
Formula :	C8H11NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBZRMLLLOMNOLJ-UHFFFAOYSA-N
M.W :	201.24	Pubchem ID :	22316785
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.43
TPSA :	77.77 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) :	-7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	0.47
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.65
Log Po/w (SILICOS-IT) :	0.42
Consensus Log Po/w :	0.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	5.13 mg/ml ; 0.0255 mol/l
Class :	Very soluble
Log S (Ali) :	-1.67
Solubility :	4.28 mg/ml ; 0.0213 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.66 mg/ml ; 0.00328 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.19

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

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