N-(4-Bromophenyl)-4-phenylthiazol-2-amine

Introduction

CAS No. :	108237-91-8	MDL No. :	MFCD01123615
Formula :	C15H11BrN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OUFYYVAASPLOAA-UHFFFAOYSA-N
M.W :	331.23	Pubchem ID :	4456143
Synonyms :		Chemical Name :	N-(4-Bromophenyl)-4-phenylthiazol-2-amine

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.79
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 :	Yes
Log Kp (skin permeation) :	-4.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.19
Log Po/w (XLOGP3) :	5.18
Log Po/w (WLOGP) :	5.32
Log Po/w (MLOGP) :	3.66
Log Po/w (SILICOS-IT) :	5.06
Consensus Log Po/w :	4.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.62
Solubility :	0.000792 mg/ml ; 0.00000239 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.04
Solubility :	0.0003 mg/ml ; 0.000000906 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.2
Solubility :	0.0000207 mg/ml ; 0.0000000625 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.67

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

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