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

Introduction

CAS No. :	270596-43-5	MDL No. :	MFCD01861002
Formula :	C25H22ClNO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMGGSUXYRDKFJX-SFHVURJKSA-N
M.W :	435.90	Pubchem ID :	2761572
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	119.48
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.26 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	5.21
Log Po/w (WLOGP) :	5.26
Log Po/w (MLOGP) :	4.1
Log Po/w (SILICOS-IT) :	5.08
Consensus Log Po/w :	4.56

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.66
Solubility :	0.000952 mg/ml ; 0.00000218 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.55
Solubility :	0.000124 mg/ml ; 0.000000285 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.36
Solubility :	0.00000192 mg/ml ; 0.0000000044 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.05

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