2-Amino-5-bromo-4-isopropylthiazole

Introduction

CAS No. :	1025700-49-5	MDL No. :	MFCD09834790
Formula :	C6H9BrN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PLPKYAYJIVQOEL-UHFFFAOYSA-N
M.W :	221.12	Pubchem ID :	53488139
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	48.8
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.79
Log Po/w (WLOGP) :	2.62
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	2.9
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.27
Solubility :	0.118 mg/ml ; 0.000534 mol/l
Class :	Soluble
Log S (Ali) :	-3.86
Solubility :	0.0308 mg/ml ; 0.000139 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.533 mg/ml ; 0.00241 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P301+P312+P330	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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