(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(4-nitrophenyl)butanoic acid

Introduction

CAS No. :	270062-88-9	MDL No. :	MFCD01861018
Formula :	C25H22N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HBORLQMDGYDDBJ-KRWDZBQOSA-N
M.W :	446.45	Pubchem ID :	2761596
Synonyms :		Chemical Name :	(S)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(4-nitrophenyl)butanoic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	123.29
TPSA :	121.45 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	4.41
Log Po/w (WLOGP) :	4.52
Log Po/w (MLOGP) :	2.71
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	3.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.13
Solubility :	0.00331 mg/ml ; 0.00000741 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.68
Solubility :	0.0000937 mg/ml ; 0.00000021 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.11
Solubility :	0.0000347 mg/ml ; 0.0000000778 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.14

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
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