1172623-99-2|tert-Butyl ((2R,3S)-2-(2,5-difluorophenyl)-5-hydroxytetrahydro-2H-pyran-3-yl)carbamate

Introduction

CAS No. :	1172623-99-2	MDL No. :	MFCD28411481
Formula :	C16H21F2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RYDSJJXCDQFTKF-INPHSSGZSA-N
M.W :	329.34	Pubchem ID :	86713019
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	79.23
TPSA :	67.79 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	3.2
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.06
Solubility :	0.286 mg/ml ; 0.000868 mol/l
Class :	Soluble
Log S (Ali) :	-3.14
Solubility :	0.237 mg/ml ; 0.000718 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.74
Solubility :	0.0595 mg/ml ; 0.000181 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.08

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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