tert-Butyl ((2-(methylsulfonyl)pyrimidin-4-yl)methyl)carbamate

Introduction

CAS No. :	1799434-48-2	MDL No. :	MFCD27996634
Formula :	C11H17N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OETOMMSENCSSKP-UHFFFAOYSA-N
M.W :	287.34	Pubchem ID :	73554773
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.55
Num. rotatable bonds :	6
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	68.64
TPSA :	106.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	0.31
Log Po/w (WLOGP) :	1.83
Log Po/w (MLOGP) :	-0.26
Log Po/w (SILICOS-IT) :	0.41
Consensus Log Po/w :	0.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	6.37 mg/ml ; 0.0222 mol/l
Class :	Very soluble
Log S (Ali) :	-2.11
Solubility :	2.22 mg/ml ; 0.00772 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.139 mg/ml ; 0.000483 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.38

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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