5-Bromo-N-phenylthiazol-2-amine

Introduction

CAS No. :	63615-95-2	MDL No. :	MFCD11870399
Formula :	C9H7BrN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GZYZRVABKWWEMZ-UHFFFAOYSA-N
M.W :	255.13	Pubchem ID :	12348630
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	59.36
TPSA :	53.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.23
Log Po/w (XLOGP3) :	3.85
Log Po/w (WLOGP) :	3.65
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	3.55
Consensus Log Po/w :	3.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.34
Solubility :	0.0116 mg/ml ; 0.0000456 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.66
Solubility :	0.00555 mg/ml ; 0.0000217 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.72
Solubility :	0.00487 mg/ml ; 0.0000191 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.55

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

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