2-(3-Benzoylthioureido)-5,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

Introduction

CAS No. :	314042-01-8	MDL No. :	MFCD01557530
Formula :	C18H18N2O4S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATSWBWHRHAQVFM-UHFFFAOYSA-N
M.W :	390.48	Pubchem ID :	1067700
Synonyms :	ML282	Chemical Name :	2-(3-Benzoylthioureido)-5,5-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.28
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	104.25
TPSA :	147.99 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.08
Log Po/w (MLOGP) :	1.87
Log Po/w (SILICOS-IT) :	4.61
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.32
Solubility :	0.0187 mg/ml ; 0.0000479 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.19
Solubility :	0.000254 mg/ml ; 0.00000065 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.03
Solubility :	0.00369 mg/ml ; 0.00000944 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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