N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamide hydrochlori

Introduction

CAS No. :	1431698-47-3	MDL No. :	MFCD25372041
Formula :	C24H26Cl2N2O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHDNWBMPAAXAHM-IPZCTEOASA-N
M.W :	493.45	Pubchem ID :	71576672
Synonyms :	KN-92 (hydrochloride)	Chemical Name :	N-(2-(((3-(4-Chlorophenyl)allyl)(methyl)amino)methyl)phenyl)-4-methoxybenzenesulfonamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	133.92
TPSA :	67.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.82
Log Po/w (WLOGP) :	6.73
Log Po/w (MLOGP) :	4.01
Log Po/w (SILICOS-IT) :	4.34
Consensus Log Po/w :	4.18

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-6.39
Solubility :	0.000202 mg/ml ; 0.000000409 mol/l
Class :	Poorly soluble
Log S (Ali) :	-7.0
Solubility :	0.0000496 mg/ml ; 0.0000001 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.64
Solubility :	0.00000112 mg/ml ; 0.0000000023 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.43

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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