5-(4-Fluorophenyl)-2-ureidothiophene-3-carboxamide

Introduction

CAS No. :	507475-17-4	MDL No. :	MFCD09037541
Formula :	C12H10FN3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SAYGKHKXGCPTLX-UHFFFAOYSA-N
M.W :	279.29	Pubchem ID :	9903786
Synonyms :	IKK2 Inhibitor IV;GW683965	Chemical Name :	5-(4-Fluorophenyl)-2-ureidothiophene-3-carboxamide

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	70.41
TPSA :	126.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.78 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	1.73
Log Po/w (WLOGP) :	2.37
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.81

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.417 mg/ml ; 0.00149 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0278 mg/ml ; 0.0000996 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.69
Solubility :	0.0568 mg/ml ; 0.000203 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.8

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P301+P312+P330-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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