2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)acetic acid hydrate

Introduction

CAS No. :	212651-47-3	MDL No. :	MFCD00180724
Formula :	C18H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUJSWOOWOONPRH-UHFFFAOYSA-N
M.W :	329.35	Pubchem ID :	56763849
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.31
TPSA :	76.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.2
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	2.89
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.15 mg/ml ; 0.000454 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0832 mg/ml ; 0.000253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00959 mg/ml ; 0.0000291 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.47

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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