(R)-3-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(2-(trifluoromethyl)phenyl)propanoic acid

Introduction

CAS No. :	517905-86-1	MDL No. :	MFCD03428039
Formula :	C25H20F3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WUSGYGWDKAFPBR-JOCHJYFZSA-N
M.W :	455.43	Pubchem ID :	2761730
Synonyms :

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	9
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	114.66
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.26
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	6.59
Log Po/w (MLOGP) :	4.21
Log Po/w (SILICOS-IT) :	5.14
Consensus Log Po/w :	4.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.6
Solubility :	0.00113 mg/ml ; 0.00000249 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.3
Solubility :	0.00023 mg/ml ; 0.000000505 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.2
Solubility :	0.00000287 mg/ml ; 0.0000000063 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.12

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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