2,4-Dichloro-6-methyl-5-nitropyrimidine

Introduction

CAS No. :	13162-26-0	MDL No. :	MFCD00023196
Formula :	C5H3Cl2N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NBCOZXBHPKSFSA-UHFFFAOYSA-N
M.W :	208.00	Pubchem ID :	275294
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.84
TPSA :	71.6 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	0.59
Consensus Log Po/w :	1.42

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.91
Solubility :	0.253 mg/ml ; 0.00122 mol/l
Class :	Soluble
Log S (Ali) :	-3.49
Solubility :	0.0668 mg/ml ; 0.000321 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.456 mg/ml ; 0.00219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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