5-Bromo-4-chloro-6-iodothieno[2,3-d]pyrimidine

Introduction

CAS No. :	1799610-89-1	MDL No. :	MFCD30728471
Formula :	C6HBrClIN2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KCAXSMPKSVVSEU-UHFFFAOYSA-N
M.W :	375.41	Pubchem ID :	118157166
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	62.84
TPSA :	54.02 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) :	-5.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.35
Log Po/w (XLOGP3) :	3.89
Log Po/w (WLOGP) :	3.71
Log Po/w (MLOGP) :	2.89
Log Po/w (SILICOS-IT) :	4.96
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) :	-5.17
Solubility :	0.00252 mg/ml ; 0.00000671 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.72
Solubility :	0.00712 mg/ml ; 0.000019 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.96
Solubility :	0.00414 mg/ml ; 0.000011 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.8

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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