tert-Butyl (2-methylpyridin-3-yl)carbamate

Introduction

CAS No. :	1219095-87-0	MDL No. :	MFCD17169891
Formula :	C11H16N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RQLNGFJNDOYANP-UHFFFAOYSA-N
M.W :	208.26	Pubchem ID :	68563825
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.45
TPSA :	51.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.13
Log Po/w (SILICOS-IT) :	1.63
Consensus Log Po/w :	1.94

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.31
Solubility :	1.02 mg/ml ; 0.0049 mol/l
Class :	Soluble
Log S (Ali) :	-2.52
Solubility :	0.636 mg/ml ; 0.00305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0888 mg/ml ; 0.000427 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.31

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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