3-(Benzylamino)-4-(cyclohexylamino)-N-(2-(piperazin-1-yl)ethyl)benzenesulfonamide hydrochloride

Introduction

CAS No. :	2271358-65-5	MDL No. :	MFCD32062758
Formula :	C25H38ClN5O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBZHHIZXEXJBSM-UHFFFAOYSA-N
M.W :	508.12	Pubchem ID :	137701964
Synonyms :	UAMC-3203 (hydrochloride);UAMC-3203 hydrochloride	Chemical Name :	3-(Benzylamino)-4-(cyclohexylamino)-N-(2-(piperazin-1-yl)ethyl)benzenesulfonamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	4.0
Molar Refractivity :	149.77
TPSA :	93.88 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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	4.34
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	2.03
Log Po/w (SILICOS-IT) :	2.38
Consensus Log Po/w :	2.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.33
Solubility :	0.0024 mg/ml ; 0.00000472 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.03
Solubility :	0.000478 mg/ml ; 0.000000941 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.0
Solubility :	0.00000514 mg/ml ; 0.0000000101 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.93

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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