N-Phenyl-4-(3-phenylthioureido)benzenesulfonamide

Introduction

CAS No. :	245342-14-7	MDL No. :	MFCD04086410
Formula :	C19H17N3O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HNDRSTUKPCLQLT-UHFFFAOYSA-N
M.W :	383.49	Pubchem ID :	3421033
Synonyms :		Chemical Name :	N-Phenyl-4-(3-phenylthioureido)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	7
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	109.48
TPSA :	110.7 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) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.74
Log Po/w (WLOGP) :	4.8
Log Po/w (MLOGP) :	2.91
Log Po/w (SILICOS-IT) :	2.89
Consensus Log Po/w :	3.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.00911 mg/ml ; 0.0000238 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.76
Solubility :	0.000671 mg/ml ; 0.00000175 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.6
Solubility :	0.00000965 mg/ml ; 0.0000000252 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.94

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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