N-((1R,2R)-2-amino-1,2-diphenylethyl)-2,4,6-triisopropylbenzenesulfonamide

Introduction

CAS No. :	852212-92-1	MDL No. :	MFCD22988917
Formula :	C29H38N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FWSBAKFIRHTBCY-VSGBNLITSA-N
M.W :	478.69	Pubchem ID :	12165386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.38
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	142.57
TPSA :	80.57 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.71
Log Po/w (XLOGP3) :	6.38
Log Po/w (WLOGP) :	7.21
Log Po/w (MLOGP) :	4.7
Log Po/w (SILICOS-IT) :	6.02
Consensus Log Po/w :	5.6

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.63
Solubility :	0.000114 mg/ml ; 0.000000237 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.86
Solubility :	0.00000655 mg/ml ; 0.0000000137 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-9.46
Solubility :	0.000000166 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.79

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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