5-Bromo-2-methyl-4-phenylthiazole

Introduction

CAS No. :	78502-81-5	MDL No. :	MFCD02102880
Formula :	C10H8BrNS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YBIVQJKFCJWQSA-UHFFFAOYSA-N
M.W :	254.15	Pubchem ID :	3613557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.22
TPSA :	41.13 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) :	-4.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.67
Log Po/w (XLOGP3) :	4.04
Log Po/w (WLOGP) :	3.88
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	4.81
Consensus Log Po/w :	3.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.00766 mg/ml ; 0.0000301 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.61
Solubility :	0.00628 mg/ml ; 0.0000247 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.05
Solubility :	0.00224 mg/ml ; 0.00000881 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.54

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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