4-Chloro-6-ethyl-5-iodothieno[2,3-d]pyrimidine

Introduction

CAS No. :	1799610-93-7	MDL No. :	MFCD31536322
Formula :	C8H6ClIN2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MOUNVTUFUIBMMH-UHFFFAOYSA-N
M.W :	324.57	Pubchem ID :	118157010
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.92
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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	4.98
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.82
Solubility :	0.00493 mg/ml ; 0.0000152 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.84
Solubility :	0.00473 mg/ml ; 0.0000146 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.0038 mg/ml ; 0.0000117 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.72

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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