tert-Butyl ((2R,3S)-2-(2,5-difluorophenyl)-3,4-dihydro-2H-pyran-3-yl)carbamate

Introduction

CAS No. :	1172623-98-1	MDL No. :	MFCD28144045
Formula :	C16H19F2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OLXPRJZWYJVTID-UONOGXRCSA-N
M.W :	311.32	Pubchem ID :	91667627
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.44
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	77.6
TPSA :	47.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.38
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.72
Solubility :	0.0592 mg/ml ; 0.00019 mol/l
Class :	Soluble
Log S (Ali) :	-3.97
Solubility :	0.033 mg/ml ; 0.000106 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.09
Solubility :	0.0253 mg/ml ; 0.0000813 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	4.04

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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