1-(2-(5-(2-Methoxyethoxy)-1H-benzo[d]imidazol-1-yl)quinolin-8-yl)piperidin-4-amine

Introduction

CAS No. :	343787-29-1	MDL No. :	MFCD11100329
Formula :	C24H27N5O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DEEOXSOLTLIWMG-UHFFFAOYSA-N
M.W :	417.50	Pubchem ID :	10158940
Synonyms :		Chemical Name :	1-(2-(5-(2-Methoxyethoxy)-1H-benzo[d]imidazol-1-yl)quinolin-8-yl)piperidin-4-amine

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	19
Fraction Csp3 :	0.33
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	125.72
TPSA :	78.43 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.56
Log Po/w (XLOGP3) :	3.26
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.62
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.54
Solubility :	0.012 mg/ml ; 0.0000288 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.58
Solubility :	0.011 mg/ml ; 0.0000262 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.62
Solubility :	0.000099 mg/ml ; 0.000000237 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.81

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:

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