951127-25-6 tert-Butyl ((2R,3S)-2-(2,5-difluorophenyl)-5-oxotetrahydro-2H-pyran-3-yl)carbamate

Introduction

CAS No. :	951127-25-6	MDL No. :	MFCD20926096
Formula :	C16H19F2NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OTCULXVRRSCLLI-UONOGXRCSA-N
M.W :	327.32	Pubchem ID :	44193925
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.27
TPSA :	64.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	3.4
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	2.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.276 mg/ml ; 0.000843 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.249 mg/ml ; 0.000761 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.44
Solubility :	0.0119 mg/ml ; 0.0000365 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.72

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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