(R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4-(3-cyanophenyl)butanoic acid

Introduction

CAS No. :	269726-84-3	MDL No. :	MFCD01860979
Formula :	C26H22N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JCMKWCSZEZUIQG-LJQANCHMSA-N
M.W :	426.46	Pubchem ID :	7009832
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.19
Num. rotatable bonds :	9
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	119.18
TPSA :	99.42 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) :	-5.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	4.3
Log Po/w (WLOGP) :	4.48
Log Po/w (MLOGP) :	2.95
Log Po/w (SILICOS-IT) :	4.5
Consensus Log Po/w :	3.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.02
Solubility :	0.00412 mg/ml ; 0.00000965 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.1
Solubility :	0.000338 mg/ml ; 0.000000792 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.83
Solubility :	0.00000625 mg/ml ; 0.0000000147 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.15

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:

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