4-Chloro-6-methoxy-2-(methylthio)-5-nitropyrimidine

Introduction

CAS No. :	56032-35-0	MDL No. :	MFCD29922353
Formula :	C6H6ClN3O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LHFPJGXWWXFDAC-UHFFFAOYSA-N
M.W :	235.65	Pubchem ID :	21517683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.08
TPSA :	106.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.14
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.02
Consensus Log Po/w :	1.24

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.402 mg/ml ; 0.0017 mol/l
Class :	Soluble
Log S (Ali) :	-4.0
Solubility :	0.0235 mg/ml ; 0.0000999 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.28
Solubility :	1.23 mg/ml ; 0.00522 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.46

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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