(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(((2-phenylacetamido)methyl)thio)propanoic acid

Introduction

CAS No. :	159680-21-4	MDL No. :	MFCD18427303
Formula :	C27H26N2O5S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UBFAZPXACZPNQB-XMMPIXPASA-N
M.W :	490.57	Pubchem ID :	71463942
Synonyms :		Chemical Name :	(S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)-3-(((2-phenylacetamido)methyl)thio)propanoic acid

Physicochemical Properties

Num. heavy atoms :	35
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.22
Num. rotatable bonds :	13
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	134.67
TPSA :	130.03 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) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.21
Log Po/w (XLOGP3) :	4.34
Log Po/w (WLOGP) :	4.03
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	4.14
Consensus Log Po/w :	3.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.14
Solubility :	0.00357 mg/ml ; 0.00000727 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.79
Solubility :	0.0000804 mg/ml ; 0.000000164 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.2
Solubility :	0.00000311 mg/ml ; 0.0000000063 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.83

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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