tert-Butyl (2-bromo-4-methylthiazol-5-yl)carbamate

Introduction

CAS No. :	1255095-03-4	MDL No. :	MFCD24387253
Formula :	C9H13BrN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RIFFGJWKHWQFCV-UHFFFAOYSA-N
M.W :	293.18	Pubchem ID :	59580681
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.56
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	65.03
TPSA :	79.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	1.3
Log Po/w (SILICOS-IT) :	2.97
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0576 mg/ml ; 0.000196 mol/l
Class :	Soluble
Log S (Ali) :	-4.62
Solubility :	0.00698 mg/ml ; 0.0000238 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.48
Solubility :	0.0978 mg/ml ; 0.000333 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.3

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

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