(S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]

Introduction

CAS No. :	146987-10-2	MDL No. :	MFCD00270741
Formula :	C31H38N4O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFIBQNGDYNGUEZ-OBXRUURASA-N
M.W :	594.72	Pubchem ID :	11039242
Synonyms :		Chemical Name :	(S)-2-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-6-(5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	42
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.48
Num. rotatable bonds :	17
Num. H-bond acceptors :	6.0
Num. H-bond donors :	5.0
Molar Refractivity :	168.05
TPSA :	171.16 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	2.56
Log Po/w (SILICOS-IT) :	3.96
Consensus Log Po/w :	3.22

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.9
Solubility :	0.00753 mg/ml ; 0.0000127 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.9
Solubility :	0.0000745 mg/ml ; 0.000000125 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-8.26
Solubility :	0.00000328 mg/ml ; 0.0000000055 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	5.72

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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