(2S,4S)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-4-hydroxypyrrolidine-2-carboxylic acid

Introduction

CAS No. :	189249-10-3	MDL No. :	MFCD02682328
Formula :	C20H19NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GOUUPUICWUFXPM-SGTLLEGYSA-N
M.W :	353.37	Pubchem ID :	11902905
Synonyms :

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.3
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.84
TPSA :	87.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	1.97
Log Po/w (SILICOS-IT) :	1.76
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.54
Solubility :	0.101 mg/ml ; 0.000287 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.05 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0572 mg/ml ; 0.000162 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.98

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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