5-(tert-Butyl)-4-methylthiazol-2-amine

Introduction

CAS No. :	45865-42-7	MDL No. :	MFCD03724919
Formula :	C8H14N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WCDNODZFXIBEJD-UHFFFAOYSA-N
M.W :	170.28	Pubchem ID :	1081536
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.62
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.75
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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.0
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.34
Log Po/w (MLOGP) :	1.27
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.87
Solubility :	0.228 mg/ml ; 0.00134 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0287 mg/ml ; 0.000168 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.53
Solubility :	0.506 mg/ml ; 0.00297 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.6

Signal Word:	Warning	Class:
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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