(2S,4R)-4-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxyli

Introduction

CAS No. :	176486-63-8	MDL No. :	MFCD00673783
Formula :	C25H28N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UPXRTVAIJMUAQR-VFNWGFHPSA-N
M.W :	452.50	Pubchem ID :	2756135
Synonyms :		Chemical Name :	(2S,4R)-4-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.4
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	125.23
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 :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.43
Log Po/w (XLOGP3) :	3.77
Log Po/w (WLOGP) :	3.61
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00912 mg/ml ; 0.0000202 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.67
Solubility :	0.000963 mg/ml ; 0.00000213 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.23
Solubility :	0.00265 mg/ml ; 0.00000586 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.54

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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