2-Chloro-4,6-dimethoxy-1,3,5-triazine

Introduction

CAS No. :	3140-73-6	MDL No. :	MFCD00075607
Formula :	C5H6ClN3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GPIQOFWTZXXOOV-UHFFFAOYSA-N
M.W :	175.57	Pubchem ID :	18450
Synonyms :		Chemical Name :	2-Chloro-4,6-dimethoxy-1,3,5-triazine

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.82
TPSA :	57.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	1.54
Log Po/w (WLOGP) :	0.54
Log Po/w (MLOGP) :	-0.27
Log Po/w (SILICOS-IT) :	1.1
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.17
Solubility :	1.19 mg/ml ; 0.00675 mol/l
Class :	Soluble
Log S (Ali) :	-2.35
Solubility :	0.786 mg/ml ; 0.00448 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.15
Solubility :	1.25 mg/ml ; 0.00711 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.38

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

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