4-(3-(4-Fluorophenyl)ureido)benzenesulfonamide

Introduction

CAS No. :	178606-66-1	MDL No. :
Formula :	C13H12FN3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YJQZNWPYLCNRLP-UHFFFAOYSA-N
M.W :	309.32	Pubchem ID :	310360
Synonyms :		Chemical Name :	4-(3-(4-Fluorophenyl)ureido)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	76.12
TPSA :	109.67 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) :	-7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.26
Log Po/w (XLOGP3) :	1.45
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	0.34
Consensus Log Po/w :	1.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.532 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.135 mg/ml ; 0.000438 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.8
Solubility :	0.00494 mg/ml ; 0.000016 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.19

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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