N-(4-(2-Aminoacetyl)-5-methoxy-2-phenoxyphenyl)methanesulfonamide hydrochloride

Introduction

CAS No. :	149436-41-9	MDL No. :	MFCD12911398
Formula :	C16H19ClN2O5S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NWUBXODWWYGUHS-UHFFFAOYSA-N
M.W :	386.85	Pubchem ID :	44181766
Synonyms :

Physicochemical Properties

Num. heavy atoms :	25
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.19
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.59
TPSA :	116.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.96
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	0.64
Log Po/w (SILICOS-IT) :	1.18
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.37
Solubility :	0.166 mg/ml ; 0.00043 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0367 mg/ml ; 0.0000948 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.1
Solubility :	0.00306 mg/ml ; 0.00000791 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.96

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

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