4-(((2-((3-Methoxybenzyl)carbamoyl)-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-5-yl)methoxy)methyl)benz

Introduction

CAS No. :	869296-13-9	MDL No. :	MFCD31558511
Formula :	C24H21N3O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CDQRIIUMNLMHRH-UHFFFAOYSA-N
M.W :	479.51	Pubchem ID :	11525848
Synonyms :		Chemical Name :	4-(((2-((3-Methoxybenzyl)carbamoyl)-4-oxo-1,4-dihydrothieno[2,3-d]pyrimidin-5-yl)methoxy)methyl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.17
Num. rotatable bonds :	10
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	126.52
TPSA :	158.85 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.85
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.88
Log Po/w (MLOGP) :	1.51
Log Po/w (SILICOS-IT) :	5.09
Consensus Log Po/w :	2.98

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.11

Water Solubility

Log S (ESOL) :	-4.22
Solubility :	0.0291 mg/ml ; 0.0000607 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.53
Solubility :	0.0014 mg/ml ; 0.00000293 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.84
Solubility :	0.00000693 mg/ml ; 0.0000000145 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.51

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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