4-(tert-Butyl)thiazol-2-amine

Introduction

CAS No. :	74370-93-7	MDL No. :	MFCD00051644
Formula :	C7H12N2S	Boiling Point :	-
Linear Structure Formula :	(CH3)3C4H3SN2	InChI Key :	CUWZBHVYLVGOAB-UHFFFAOYSA-N
M.W :	156.25	Pubchem ID :	2734202
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.57
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.79
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.31
Log Po/w (WLOGP) :	2.03
Log Po/w (MLOGP) :	0.94
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	1.9

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.422 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.0685 mg/ml ; 0.000438 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.13
Solubility :	1.16 mg/ml ; 0.0074 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H317-H319	Packing Group:	N/A
GHS Pictogram:

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