1-(Benzo[d][1,2,3]thiadiazol-6-yl)-3-(3,4-dichlorophenyl)urea

Introduction

CAS No. :	1257423-87-2	MDL No. :	MFCD32004476
Formula :	C13H8Cl2N4OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NUUSUAWULNXMGF-UHFFFAOYSA-N
M.W :	339.20	Pubchem ID :	49787174
Synonyms :		Chemical Name :	1-(Benzo[d][1,2,3]thiadiazol-6-yl)-3-(3,4-dichlorophenyl)urea

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	86.16
TPSA :	95.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	3.68
Log Po/w (WLOGP) :	4.26
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	3.67
Consensus Log Po/w :	3.49

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.53
Solubility :	0.0101 mg/ml ; 0.0000298 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00145 mg/ml ; 0.00000428 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.37
Solubility :	0.000146 mg/ml ; 0.000000431 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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