(2R,4S)-4-Alloc-amino-1-Fmoc-Pyrrolidine-2-carboxylic acid

Introduction

CAS No. :	549534-58-9	MDL No. :	MFCD12755473
Formula :	C24H24N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DSGCPQRUOSTFEF-YCRPNKLZSA-N
M.W :	436.46	Pubchem ID :	53484866
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.29
Num. rotatable bonds :	10
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	119.91
TPSA :	105.17 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 :	Yes
Log Kp (skin permeation) :	-6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	3.43
Log Po/w (WLOGP) :	2.99
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	2.27
Consensus Log Po/w :	2.79

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0207 mg/ml ; 0.0000474 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00209 mg/ml ; 0.0000048 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.89
Solubility :	0.00565 mg/ml ; 0.0000129 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.38

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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