N-((1S,2S)-2-Amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide

Introduction

CAS No. :	167316-27-0	MDL No. :	MFCD03095684
Formula :	C21H22N2O2S	Boiling Point :	-
Linear Structure Formula :	H2NCH(C6H5)CH(C6H5)NHSO2C6H4CH3	InChI Key :	UOPFIWYXBIHPIP-SFTDATJTSA-N
M.W :	366.48	Pubchem ID :	6612782
Synonyms :		Chemical Name :	N-((1S,2S)-2-Amino-1,2-diphenylethyl)-4-methylbenzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.14
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	103.79
TPSA :	80.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	3.37
Log Po/w (WLOGP) :	4.15
Log Po/w (MLOGP) :	3.05
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.35
Solubility :	0.0163 mg/ml ; 0.0000445 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.74
Solubility :	0.00667 mg/ml ; 0.0000182 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.48
Solubility :	0.0000121 mg/ml ; 0.000000033 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.78

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

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