(S)-tert-Butyl (1-(5-bromopyridin-2-yl)ethyl)carbamate

Introduction

CAS No. :	915720-71-7	MDL No. :	MFCD29036411
Formula :	C12H17BrN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPRNIARBGGDHDZ-QMMMGPOBSA-N
M.W :	301.18	Pubchem ID :	90451672
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	70.26
TPSA :	51.22 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	1.81
Log Po/w (SILICOS-IT) :	2.41
Consensus Log Po/w :	2.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.19 mg/ml ; 0.00063 mol/l
Class :	Soluble
Log S (Ali) :	-3.2
Solubility :	0.19 mg/ml ; 0.00063 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.25
Solubility :	0.0168 mg/ml ; 0.0000558 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.7

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:	N/A
GHS Pictogram:

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