(2S)-2-([(9H-fluoren-9-ylmethoxy)carbonyl]amino)-3-(quinolin-3-yl)propanoic acid

Introduction

CAS No. :	281655-61-6	MDL No. :	MFCD01632017
Formula :	C27H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HZZZBOUYIXBVNP-VWLOTQADSA-N
M.W :	438.47	Pubchem ID :	59859645
Synonyms :		Chemical Name :	(2S)-2-([(9H-fluoren-9-ylmethoxy)carbonyl]amino)-3-(quinolin-3-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.15
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	124.96
TPSA :	88.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	4.91
Log Po/w (WLOGP) :	4.77
Log Po/w (MLOGP) :	3.32
Log Po/w (SILICOS-IT) :	4.51
Consensus Log Po/w :	4.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.62
Solubility :	0.00106 mg/ml ; 0.00000241 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.51
Solubility :	0.000137 mg/ml ; 0.000000312 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.63
Solubility :	0.00000102 mg/ml ; 0.0000000023 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.07

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-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