(2R,3S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(benzyloxy)butanoic acid

Introduction

CAS No. :	131545-63-6	MDL No. :	MFCD00237033
Formula :	C26H25NO5	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UCDMMWCWPVCHLL-BXKMTCNYSA-N
M.W :	431.48	Pubchem ID :	51340488
Synonyms :

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	10
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	120.36
TPSA :	84.86 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) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.51
Log Po/w (XLOGP3) :	4.47
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	3.02
Log Po/w (SILICOS-IT) :	4.22
Consensus Log Po/w :	3.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.09
Solubility :	0.00353 mg/ml ; 0.00000817 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.97
Solubility :	0.00046 mg/ml ; 0.00000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.51
Solubility :	0.0000132 mg/ml ; 0.0000000305 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.55

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

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