Perfluorophenyl 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate

Introduction

CAS No. :	120550-35-8	MDL No. :	MFCD09952636
Formula :	C16H15F5N2O3S	Boiling Point :	-
Linear Structure Formula :	C6F5OCO(CH2)4C5H7N2S(O)	InChI Key :	DKTMDBQDSYQUEV-LEJLMFORSA-N
M.W :	410.36	Pubchem ID :	11122445
Synonyms :		Chemical Name :	Perfluorophenyl 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	7
Num. H-bond acceptors :	8.0
Num. H-bond donors :	2.0
Molar Refractivity :	93.57
TPSA :	92.73 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.56
Log Po/w (XLOGP3) :	2.72
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	4.28
Log Po/w (SILICOS-IT) :	4.48
Consensus Log Po/w :	3.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.8
Solubility :	0.065 mg/ml ; 0.000158 mol/l
Class :	Soluble
Log S (Ali) :	-4.32
Solubility :	0.0196 mg/ml ; 0.0000477 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.81
Solubility :	0.000639 mg/ml ; 0.00000156 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.83

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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