2-Fluoro-N'-(3-fluoro-5-(pyridin-2-yl)benzoyl)benzenesulfonohydrazide

Introduction

CAS No. :	2055397-28-7	MDL No. :	MFCD31690337
Formula :	C18H13F2N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QLXULUNLCRKWRD-UHFFFAOYSA-N
M.W :	389.38	Pubchem ID :	133080719
Synonyms :		Chemical Name :	2-Fluoro-N'-(3-fluoro-5-(pyridin-2-yl)benzoyl)benzenesulfonohydrazide

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	6
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.19
TPSA :	96.54 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	2.85
Log Po/w (WLOGP) :	4.57
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.15
Solubility :	0.0278 mg/ml ; 0.0000713 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.54
Solubility :	0.0113 mg/ml ; 0.0000291 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.53
Solubility :	0.0000116 mg/ml ; 0.0000000298 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.05

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

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