4-Chloro-6-iodo-5-methylthieno[2,3-d]pyrimidine

Introduction

CAS No. :	1823372-30-0	MDL No. :	MFCD26517433
Formula :	C7H4ClIN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	USZQKEUGHQKFAR-UHFFFAOYSA-N
M.W :	310.54	Pubchem ID :	130115301
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.11
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.26
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	4.69
Consensus Log Po/w :	3.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.57
Solubility :	0.00837 mg/ml ; 0.0000269 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.39
Solubility :	0.0126 mg/ml ; 0.0000407 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.54
Solubility :	0.00906 mg/ml ; 0.0000292 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.61

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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