17-Oxo-21-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-4,7,10,13-tetraoxa-16-azahenic

Introduction

CAS No. :	721431-18-1	MDL No. :	MFCD08457831
Formula :	C21H37N3O8S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GYOXFFWLRKVJJX-ZWOKBUDYSA-N
M.W :	491.60	Pubchem ID :	17040189
Synonyms :		Chemical Name :	17-Oxo-21-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-4,7,10,13-tetraoxa-16-azahenicosanoic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.86
Num. rotatable bonds :	21
Num. H-bond acceptors :	8.0
Num. H-bond donors :	4.0
Molar Refractivity :	129.56
TPSA :	169.75 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 :	No
Log Kp (skin permeation) :	-10.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	-1.01
Log Po/w (WLOGP) :	-0.39
Log Po/w (MLOGP) :	-0.89
Log Po/w (SILICOS-IT) :	2.1
Consensus Log Po/w :	0.49

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-0.87
Solubility :	67.0 mg/ml ; 0.136 mol/l
Class :	Very soluble
Log S (Ali) :	-2.07
Solubility :	4.2 mg/ml ; 0.00855 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.51
Solubility :	0.0153 mg/ml ; 0.0000311 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.99

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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