tert-Butyl (4-(bromomethyl)thiazol-2-yl)carbamate

Introduction

CAS No. :	1001419-35-7	MDL No. :	MFCD09751127
Formula :	C9H13BrN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KBGNMMALBRNKSH-UHFFFAOYSA-N
M.W :	293.18	Pubchem ID :	25219566
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.2
TPSA :	79.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	2.45
Log Po/w (WLOGP) :	3.04
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.12
Solubility :	0.223 mg/ml ; 0.000762 mol/l
Class :	Soluble
Log S (Ali) :	-3.76
Solubility :	0.0507 mg/ml ; 0.000173 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0938 mg/ml ; 0.00032 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.96

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P270-P271-P280-P303+P361+P353-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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