6-(5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoic acid

Introduction

CAS No. :	72040-64-3	MDL No. :	MFCD00144853
Formula :	C16H27N3O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CMUGHZFPFWNUQT-HUBLWGQQSA-N
M.W :	357.47	Pubchem ID :	446905
Synonyms :	N-(+)-Biotinyl-6-aminohexanoic acid	Chemical Name :	6-(5-((3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.81
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	101.18
TPSA :	132.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.96
Log Po/w (XLOGP3) :	0.65
Log Po/w (WLOGP) :	0.71
Log Po/w (MLOGP) :	1.05
Log Po/w (SILICOS-IT) :	1.78
Consensus Log Po/w :	1.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.67
Solubility :	7.58 mg/ml ; 0.0212 mol/l
Class :	Very soluble
Log S (Ali) :	-3.02
Solubility :	0.345 mg/ml ; 0.000966 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.081 mg/ml ; 0.000226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.02

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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