tert-Butyl (5-ethynylpyridin-3-yl)carbamate

Introduction

CAS No. :	1192472-59-5	MDL No. :	MFCD13189734
Formula :	C12H14N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DPNIQHZDUOWFHM-UHFFFAOYSA-N
M.W :	218.25	Pubchem ID :	57962286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.42
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) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.53
Log Po/w (XLOGP3) :	1.66
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	1.84
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.22 mg/ml ; 0.00559 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.976 mg/ml ; 0.00447 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.07
Solubility :	0.187 mg/ml ; 0.000859 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.57

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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