(E)-4-Methoxy-N-(2-(2-(pyridin-4-yl)vinyl)phenyl)benzenesulfonamide

Introduction

CAS No. :	173528-92-2	MDL No. :	MFCD00945104
Formula :	C20H18N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CIJCDFMGZYKSSC-VOTSOKGWSA-N
M.W :	366.43	Pubchem ID :	6366736
Synonyms :		Chemical Name :	(E)-4-Methoxy-N-(2-(2-(pyridin-4-yl)vinyl)phenyl)benzenesulfonamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.05
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	103.21
TPSA :	76.67 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) :	-6.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	2.07
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	3.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.45
Solubility :	0.0131 mg/ml ; 0.0000358 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.81
Solubility :	0.00562 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.2
Solubility :	0.000023 mg/ml ; 0.0000000628 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 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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