tert-Butyl (2-(hydroxymethyl)pyridin-3-yl)carbamate

Introduction

CAS No. :	824429-51-8	MDL No. :	MFCD04035602
Formula :	C11H16N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QAVAWYIIXQYNEK-UHFFFAOYSA-N
M.W :	224.26	Pubchem ID :	17750194
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	60.61
TPSA :	71.45 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) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	0.3
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.88
Solubility :	2.93 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	1.37 mg/ml ; 0.00611 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.344 mg/ml ; 0.00153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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