122996-47-8 (2S,4R)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-4-(tert-butoxy)pyrrolidine-2-carboxylic a

Introduction

CAS No. :	122996-47-8	MDL No. :	MFCD00151930
Formula :	C24H27NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	409.47	Pubchem ID :	-
Synonyms :		Chemical Name :	(2S,4R)-1-(((9H-Fluoren-9-yl)methoxy)carbonyl)-4-(tert-butoxy)pyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.42
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	117.03
TPSA :	76.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	3.9
Log Po/w (WLOGP) :	3.9
Log Po/w (MLOGP) :	2.83
Log Po/w (SILICOS-IT) :	3.17
Consensus Log Po/w :	3.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.67
Solubility :	0.00876 mg/ml ; 0.0000214 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.2
Solubility :	0.00261 mg/ml ; 0.00000637 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.27
Solubility :	0.00219 mg/ml ; 0.00000535 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.55

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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