4-Chloro-1-(2-methylpropyl)-1H-imidazo[4,5-c]quinoline

Introduction

CAS No. :	99010-64-7	MDL No. :	MFCD06658174
Formula :	C14H14ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RRCWSLBKLVBFQD-UHFFFAOYSA-N
M.W :	259.73	Pubchem ID :	383961
Synonyms :		Chemical Name :	4-Chloro-1-(2-methylpropyl)-1H-imidazo[4,5-c]quinoline

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.73
TPSA :	30.71 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.62
Log Po/w (XLOGP3) :	3.93
Log Po/w (WLOGP) :	3.89
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	3.41
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.33
Solubility :	0.0122 mg/ml ; 0.0000469 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.27
Solubility :	0.0138 mg/ml ; 0.0000532 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.24
Solubility :	0.00151 mg/ml ; 0.00000581 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.16

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