N-[(1S,2S)-2-Amino-1,2-diphenylethyl]-1,1,1-trifluoromethanesulfonamide

Introduction

CAS No. :	167316-28-1	MDL No. :	MFCD30541724
Formula :	C15H15F3N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GIBMTDKHCXCSNA-KBPBESRZSA-N
M.W :	344.35	Pubchem ID :	9862949
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	80.17
TPSA :	80.57 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.27
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	4.56
Log Po/w (MLOGP) :	1.96
Log Po/w (SILICOS-IT) :	1.98
Consensus Log Po/w :	2.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0787 mg/ml ; 0.000229 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0342 mg/ml ; 0.0000992 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.48
Solubility :	0.00114 mg/ml ; 0.00000331 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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