5-Bromo-4-chloro-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidine

Introduction

CAS No. :	1799610-97-1	MDL No. :	MFCD31558277
Formula :	C10H3BrClFN2OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OEBAPNYAYMNZBF-UHFFFAOYSA-N
M.W :	333.56	Pubchem ID :	118157043
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	14
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.78
TPSA :	67.16 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.71
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	4.93
Log Po/w (MLOGP) :	2.5
Log Po/w (SILICOS-IT) :	5.26
Consensus Log Po/w :	3.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.22
Solubility :	0.00199 mg/ml ; 0.00000598 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.53
Solubility :	0.00099 mg/ml ; 0.00000297 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.05
Solubility :	0.000299 mg/ml ; 0.000000897 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.08

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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