N4-(7-Chloroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine

Introduction

CAS No. :	54-05-7	MDL No. :	MFCD00024009
Formula :	C18H26ClN3	Boiling Point :	-
Linear Structure Formula :	C9NH5(Cl)NHCH(CH3)C3H6N(C2H5)2	InChI Key :	WHTVZRBIWZFKQO-UHFFFAOYSA-N
M.W :	319.87	Pubchem ID :	2719
Synonyms :	NSC-187208;CHQ;CQ	Chemical Name :	N4-(7-Chloroquinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.5
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.41
TPSA :	28.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.96 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.95
Log Po/w (XLOGP3) :	4.63
Log Po/w (WLOGP) :	4.62
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	4.32
Consensus Log Po/w :	4.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.55
Solubility :	0.00905 mg/ml ; 0.0000283 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.95
Solubility :	0.00361 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.92
Solubility :	0.0000386 mg/ml ; 0.000000121 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P273-P301+P312-P330-P501	UN#:	N/A
Hazard Statements:	H302-H413	Packing Group:	N/A
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine