814918-95-1 5-Bromo-4-chlorothieno[2,3-d]pyrimidine

Introduction

CAS No. :	814918-95-1	MDL No. :	MFCD11042739
Formula :	C6H2BrClN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IKCKRHCJPVDELP-UHFFFAOYSA-N
M.W :	249.52	Pubchem ID :	45480299
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.13
TPSA :	54.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.15
Log Po/w (XLOGP3) :	3.21
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	4.0
Consensus Log Po/w :	2.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0241 mg/ml ; 0.0000967 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.02
Solubility :	0.024 mg/ml ; 0.0000962 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.07
Solubility :	0.0212 mg/ml ; 0.0000849 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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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