tert-Butyl (5-(2-aminoethyl)thiazol-2-yl)carbamate

Introduction

CAS No. :	875798-81-5	MDL No. :	MFCD10699256
Formula :	C10H17N3O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JWVMWSDKFZKDMQ-UHFFFAOYSA-N
M.W :	243.33	Pubchem ID :	45117855
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.6
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.84
TPSA :	105.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	1.21
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	1.82
Consensus Log Po/w :	1.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	2.75 mg/ml ; 0.0113 mol/l
Class :	Very soluble
Log S (Ali) :	-3.02
Solubility :	0.231 mg/ml ; 0.000951 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.7
Solubility :	0.482 mg/ml ; 0.00198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.06

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

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