(4-(Methylsulfonyl)phenyl)methanamine hydrochloride

Introduction

CAS No. :	98593-51-2	MDL No. :	MFCD00216491
Formula :	C8H12ClNO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NRXMOYDZMKXKMJ-UHFFFAOYSA-N
M.W :	221.70	Pubchem ID :	2729269
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 :	54.17
TPSA :	68.54 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) :	-6.01 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.32
Log Po/w (WLOGP) :	2.28
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	0.73
Consensus Log Po/w :	1.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.89
Solubility :	0.288 mg/ml ; 0.0013 mol/l
Class :	Soluble
Log S (Ali) :	-3.4
Solubility :	0.0887 mg/ml ; 0.0004 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.389 mg/ml ; 0.00175 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.55

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

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