(S)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid

Introduction

CAS No. :	167275-47-0	MDL No. :	MFCD03095629
Formula :	C21H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VOQFOIAFEGUNRZ-NRFANRHFSA-N
M.W :	351.40	Pubchem ID :	59772286
Synonyms :		Chemical Name :	(S)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-2-methylpyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	101.53
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	3.55
Log Po/w (WLOGP) :	3.49
Log Po/w (MLOGP) :	3.0
Log Po/w (SILICOS-IT) :	3.16
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.27
Solubility :	0.019 mg/ml ; 0.0000541 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.64
Solubility :	0.00807 mg/ml ; 0.000023 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.2
Solubility :	0.0022 mg/ml ; 0.00000625 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H317	Packing Group:	N/A
GHS Pictogram:

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