tert-Butyl thiazol-2-ylcarbamate

Introduction

CAS No. :	170961-15-6	MDL No. :	MFCD09038327
Formula :	C8H12N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NCJXQSNROJRSSL-UHFFFAOYSA-N
M.W :	200.26	Pubchem ID :	11858898
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.36
TPSA :	79.46 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.15
Log Po/w (WLOGP) :	2.3
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.82

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.46
Solubility :	0.7 mg/ml ; 0.00349 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0709 mg/ml ; 0.000354 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	1.13 mg/ml ; 0.00562 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.66

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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