4-((4-(4-Chlorophenyl)thiazol-2-yl)amino)phenol

Introduction

CAS No. :	312636-16-1	MDL No. :	MFCD00733553
Formula :	C15H11ClN2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFGXZJKLOFCECI-UHFFFAOYSA-N
M.W :	302.78	Pubchem ID :	753704
Synonyms :	Sphingosine Kinase Inhibitor 2;SphK-I2;SKI II. Sphingosine kinase inhibitor II	Chemical Name :	4-((4-(4-Chlorophenyl)thiazol-2-yl)amino)phenol

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	84.13
TPSA :	73.39 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	4.76
Log Po/w (WLOGP) :	4.91
Log Po/w (MLOGP) :	2.93
Log Po/w (SILICOS-IT) :	4.52
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.15
Solubility :	0.00216 mg/ml ; 0.00000713 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.03
Solubility :	0.000281 mg/ml ; 0.000000929 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.41
Solubility :	0.000118 mg/ml ; 0.00000039 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

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

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