(S)-tert-Butyl (6-oxotetrahydro-2H-pyran-3-yl)carbamate

Introduction

CAS No. :	125982-23-2	MDL No. :	MFCD30730115
Formula :	C10H17NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NIZFUEFAOHKWFS-ZETCQYMHSA-N
M.W :	215.25	Pubchem ID :	14409468
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	53.87
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) :	-6.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	0.95
Log Po/w (WLOGP) :	1.22
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.87
Consensus Log Po/w :	1.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.51
Solubility :	6.67 mg/ml ; 0.031 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	2.75 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	5.1 mg/ml ; 0.0237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.9

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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