(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-2-methyldodec-11-enoic acid

Introduction

CAS No. :	1640968-91-7	MDL No. :	MFCD30471500
Formula :	C28H35NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NYZBBPVAHAVGKJ-NDEPHWFRSA-N
M.W :	449.58	Pubchem ID :	126455246
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.43
Num. rotatable bonds :	15
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	132.81
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	4.02
Log Po/w (XLOGP3) :	7.4
Log Po/w (WLOGP) :	6.68
Log Po/w (MLOGP) :	4.38
Log Po/w (SILICOS-IT) :	6.45
Consensus Log Po/w :	5.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-6.57
Solubility :	0.000121 mg/ml ; 0.00000027 mol/l
Class :	Poorly soluble
Log S (Ali) :	-8.82
Solubility :	0.000000683 mg/ml ; 0.0000000015 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.47
Solubility :	0.00000152 mg/ml ; 0.0000000034 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.6

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