(2S,3R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxy-4-methylpentanoic acid

Introduction

CAS No. :	940301-35-9	MDL No. :	MFCD02682585
Formula :	C21H23NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LYRGLIQVUMAZJU-RBUKOAKNSA-N
M.W :	369.41	Pubchem ID :	86280367
Synonyms :		Chemical Name :	(2S,3R)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-hydroxy-4-methylpentanoic acid

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	100.75
TPSA :	95.86 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 :	No
Log Kp (skin permeation) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.11
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.0
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.78
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.07
Solubility :	0.0312 mg/ml ; 0.0000845 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.09
Solubility :	0.00299 mg/ml ; 0.00000808 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.77
Solubility :	0.00632 mg/ml ; 0.0000171 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.13

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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