4-Chloro-6-(chloromethyl)-2-methoxypyrimidine

Introduction

CAS No. :	94170-69-1	MDL No. :	MFCD28400977
Formula :	C6H6Cl2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GHIOHXJNIOGCKV-UHFFFAOYSA-N
M.W :	193.03	Pubchem ID :	20240530
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.3
TPSA :	35.01 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) :	-6.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.73
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.86

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.612 mg/ml ; 0.00317 mol/l
Class :	Soluble
Log S (Ali) :	-2.25
Solubility :	1.09 mg/ml ; 0.00565 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0734 mg/ml ; 0.00038 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.2

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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