5-Isopropylthiazol-2-amine

Introduction

CAS No. :	101080-15-3	MDL No. :	MFCD13185908
Formula :	C6H10N2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MENMPXBUKLPJKR-UHFFFAOYSA-N
M.W :	142.22	Pubchem ID :	10486954
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.1
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) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.86
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	2.21
Consensus Log Po/w :	1.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.18
Solubility :	0.935 mg/ml ; 0.00658 mol/l
Class :	Soluble
Log S (Ali) :	-2.8
Solubility :	0.226 mg/ml ; 0.00159 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	2.63 mg/ml ; 0.0185 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.39

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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