2-(10-Oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid

Introduction

CAS No. :	74711-43-6	MDL No. :	MFCD00864323
Formula :	C17H14O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MUXFZBHBYYYLTH-UHFFFAOYSA-N
M.W :	298.36	Pubchem ID :	5720
Synonyms :	CN100;Soleton	Chemical Name :	2-(10-Oxo-10,11-dihydrodibenzo[b,f]thiepin-2-yl)propanoic acid

Physicochemical Properties

Num. heavy atoms :	21
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	81.6
TPSA :	79.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.34
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	3.08
Log Po/w (SILICOS-IT) :	3.99
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.17
Solubility :	0.0203 mg/ml ; 0.0000681 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.83
Solubility :	0.00446 mg/ml ; 0.000015 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.26
Solubility :	0.00162 mg/ml ; 0.00000545 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.39

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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