2,4,6-Trichloro-5-methylpyrimidine

Introduction

CAS No. :	1780-36-5	MDL No. :	MFCD00233525
Formula :	C5H3Cl3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTSWSQGDJQFXHB-UHFFFAOYSA-N
M.W :	197.45	Pubchem ID :	232789
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.03
TPSA :	25.78 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) :	-5.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.18
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	2.75
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	2.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.68
Solubility :	0.0411 mg/ml ; 0.000208 mol/l
Class :	Soluble
Log S (Ali) :	-3.67
Solubility :	0.042 mg/ml ; 0.000212 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.89
Solubility :	0.0253 mg/ml ; 0.000128 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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