(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydro

Introduction

CAS No. :	206361-99-1	MDL No. :	MFCD09260006
Formula :	C27H37N3O7S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJBJHOAVZSMMDJ-HEXNFIEUSA-N
M.W :	547.66	Pubchem ID :	213039
Synonyms :	UIC-94017;TMC114	Chemical Name :	(3R,3aS,6aR)-Hexahydrofuro[2,3-b]furan-3-yl ((2S,3R)-4-(4-amino-N-isobutylphenylsulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate

Physicochemical Properties

Num. heavy atoms :	38
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.52
Num. rotatable bonds :	13
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	142.2
TPSA :	148.8 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.3
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	3.46
Log Po/w (MLOGP) :	1.18
Log Po/w (SILICOS-IT) :	1.46
Consensus Log Po/w :	2.47

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.46
Solubility :	0.0188 mg/ml ; 0.0000344 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.73
Solubility :	0.00103 mg/ml ; 0.00000188 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00255 mg/ml ; 0.00000466 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.67

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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