N-(4-(1-(2-(6-Methylpyridin-2-yl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamide dihydrochlori

Introduction

CAS No. :	113559-13-0	MDL No. :	MFCD01754739
Formula :	C21H29Cl2N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZQBNWMFBOSOOLX-UHFFFAOYSA-N
M.W :	474.44	Pubchem ID :	3087190
Synonyms :	E-4031 dihydrochloride;E-4031 (hydrochloride)	Chemical Name :	N-(4-(1-(2-(6-Methylpyridin-2-yl)ethyl)piperidine-4-carbonyl)phenyl)methanesulfonamide dihydrochloride

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	129.62
TPSA :	87.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.99
Log Po/w (WLOGP) :	5.01
Log Po/w (MLOGP) :	1.6
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.00352 mg/ml ; 0.00000743 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.53
Solubility :	0.00139 mg/ml ; 0.00000292 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.47
Solubility :	0.000162 mg/ml ; 0.000000342 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.4

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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