(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-((tert-butoxycarbonyl)amino)phenyl)propanoic

Introduction

CAS No. :	174132-31-1	MDL No. :	MFCD00237007
Formula :	C29H30N2O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KVUAOWDVYMUKPE-VWLOTQADSA-N
M.W :	502.56	Pubchem ID :	2756117
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(4-((tert-butoxycarbonyl)amino)phenyl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.28
Num. rotatable bonds :	12
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	139.9
TPSA :	113.96 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.4
Log Po/w (XLOGP3) :	5.21
Log Po/w (WLOGP) :	5.38
Log Po/w (MLOGP) :	3.45
Log Po/w (SILICOS-IT) :	4.21
Consensus Log Po/w :	4.33

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.81
Solubility :	0.000785 mg/ml ; 0.00000156 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.35
Solubility :	0.0000224 mg/ml ; 0.0000000446 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.21
Solubility :	0.00000306 mg/ml ; 0.0000000061 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.59

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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