2-Chloro-4-methoxy-1,3,5-triazine

Introduction

CAS No. :	112667-87-5	MDL No. :	MFCD23143884
Formula :	C4H4ClN3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KPEOKBQBLONYFS-UHFFFAOYSA-N
M.W :	145.55	Pubchem ID :	17959654
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	31.33
TPSA :	47.9 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	1.24
Log Po/w (WLOGP) :	0.53
Log Po/w (MLOGP) :	-0.49
Log Po/w (SILICOS-IT) :	1.21
Consensus Log Po/w :	0.87

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.95
Solubility :	1.63 mg/ml ; 0.0112 mol/l
Class :	Very soluble
Log S (Ali) :	-1.84
Solubility :	2.09 mg/ml ; 0.0143 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.0
Solubility :	1.45 mg/ml ; 0.00998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.02

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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