163706-58-9 (2R,3S,4R,5R)-2-(Hydroxymethyl)-5-(6-((2-(methylthio)ethyl)amino)-2-((3,3,3-trifluoropro

Introduction

CAS No. :	163706-58-9	MDL No. :	MFCD15832982
Formula :	C16H22F3N5O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZGVUPMJCZYBIDI-IDTAVKCVSA-N
M.W :	469.50	Pubchem ID :	10600409
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.69
Num. rotatable bonds :	10
Num. H-bond acceptors :	10.0
Num. H-bond donors :	4.0
Molar Refractivity :	106.31
TPSA :	176.15 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	-0.48
Log Po/w (SILICOS-IT) :	0.84
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0812 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (Ali) :	-5.64
Solubility :	0.00108 mg/ml ; 0.00000231 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.97
Solubility :	0.503 mg/ml ; 0.00107 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.71

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

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