(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-4,4,4-trifluorobutanoic acid

Introduction

CAS No. :	181128-48-3	MDL No. :	MFCD08532485
Formula :	C19H16F3NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHNDOSLXDQUFJI-INIZCTEOSA-N
M.W :	379.33	Pubchem ID :	40429691
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.26
Num. rotatable bonds :	8
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	90.17
TPSA :	75.63 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	4.16
Log Po/w (WLOGP) :	5.19
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	3.5
Consensus Log Po/w :	3.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.61
Solubility :	0.00924 mg/ml ; 0.0000243 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.46
Solubility :	0.00133 mg/ml ; 0.0000035 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.75
Solubility :	0.000668 mg/ml ; 0.00000176 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.73

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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