(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(3-hydroxyphenyl)propanoic acid

Introduction

CAS No. :	178432-48-9	MDL No. :	MFCD07371961
Formula :	C24H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QTAKQPPYEQCJTJ-QFIPXVFZSA-N
M.W :	403.43	Pubchem ID :	22899145
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(3-hydroxyphenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.17
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	111.68
TPSA :	95.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.88
Log Po/w (XLOGP3) :	4.29
Log Po/w (WLOGP) :	3.93
Log Po/w (MLOGP) :	2.88
Log Po/w (SILICOS-IT) :	3.56
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.96
Solubility :	0.00442 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.02
Solubility :	0.000389 mg/ml ; 0.000000964 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.79
Solubility :	0.0000656 mg/ml ; 0.000000163 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.96

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:

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