tert-Butyl (4-bromothiazol-2-yl)(methyl)carbamate

Introduction

CAS No. :	1000576-79-3	MDL No. :	MFCD09878588
Formula :	C9H13BrN2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BDDLXGFSUQQZHA-UHFFFAOYSA-N
M.W :	293.18	Pubchem ID :	37818925
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 :	0.0
Molar Refractivity :	64.96
TPSA :	70.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.03
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	1.7
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0792 mg/ml ; 0.00027 mol/l
Class :	Soluble
Log S (Ali) :	-4.21
Solubility :	0.0181 mg/ml ; 0.0000616 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.76
Solubility :	0.507 mg/ml ; 0.00173 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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