N-Methyl-4-(methylsulfonyl)aniline hydrochloride

Introduction

CAS No. :	1263378-01-3	MDL No. :	MFCD18157693
Formula :	C8H12ClNO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JLMAKOFZASQMNU-UHFFFAOYSA-N
M.W :	221.70	Pubchem ID :	56965737
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.81
TPSA :	54.55 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.55
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	1.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.4
Solubility :	0.881 mg/ml ; 0.00398 mol/l
Class :	Soluble
Log S (Ali) :	-2.31
Solubility :	1.1 mg/ml ; 0.00495 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.15
Solubility :	0.157 mg/ml ; 0.00071 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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