tert-Butyl (2-chlorothiazol-4-yl)carbamate

Introduction

CAS No. :	1258934-67-6	MDL No. :	MFCD30188981
Formula :	C8H11ClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OVQFRLNQQHOGKV-UHFFFAOYSA-N
M.W :	234.70	Pubchem ID :	121232007
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	57.37
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.81
Log Po/w (WLOGP) :	2.95
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.45
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.202 mg/ml ; 0.00086 mol/l
Class :	Soluble
Log S (Ali) :	-4.14
Solubility :	0.0172 mg/ml ; 0.0000731 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.87
Solubility :	0.317 mg/ml ; 0.00135 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.94

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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