4-Chloro-5-(p-tolyl)thieno[2,3-d]pyrimidine

Introduction

CAS No. :	374104-63-9	MDL No. :	MFCD01238585
Formula :	C13H9ClN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IJQIOVCRRZEROH-UHFFFAOYSA-N
M.W :	260.74	Pubchem ID :	708732
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	72.83
TPSA :	54.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.8
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	5.23
Consensus Log Po/w :	3.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.88
Solubility :	0.0034 mg/ml ; 0.000013 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.37
Solubility :	0.00112 mg/ml ; 0.00000431 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.12
Solubility :	0.000197 mg/ml ; 0.000000757 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

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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