N-(6-Methylbenzo[d]thiazol-2-yl)-2-((4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)th

Introduction

CAS No. :	686770-61-6	MDL No. :	MFCD12912418
Formula :	C22H18N4O2S3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WRKPZSMRWPJJDH-UHFFFAOYSA-N
M.W :	466.60	Pubchem ID :	2155128
Synonyms :		Chemical Name :	N-(6-Methylbenzo[d]thiazol-2-yl)-2-((4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.18
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	128.11
TPSA :	155.72 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.12
Log Po/w (XLOGP3) :	4.78
Log Po/w (WLOGP) :	4.34
Log Po/w (MLOGP) :	3.65
Log Po/w (SILICOS-IT) :	5.28
Consensus Log Po/w :	4.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.85
Solubility :	0.00066 mg/ml ; 0.00000141 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.78
Solubility :	0.00000772 mg/ml ; 0.0000000165 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.76
Solubility :	0.00000803 mg/ml ; 0.0000000172 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.71

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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