Methyl 6-(benzyloxy)-4-chloroquinoline-2-carboxylate

Introduction

CAS No. :	905807-66-1	MDL No. :	MFCD08458391
Formula :	C18H14ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KINDXDNXWNKULX-UHFFFAOYSA-N
M.W :	327.76	Pubchem ID :	29923274
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.11
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	89.01
TPSA :	48.42 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 :	Yes
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	4.1
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	4.45
Consensus Log Po/w :	3.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.87
Solubility :	0.00439 mg/ml ; 0.0000134 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.21
Solubility :	0.00204 mg/ml ; 0.00000622 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.03
Solubility :	0.0000306 mg/ml ; 0.0000000933 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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