4,5,6-Trichloropyrimidine

Introduction

CAS No. :	1780-27-4	MDL No. :	MFCD08458457
Formula :	C4HCl3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AUWPHGWEYHEAIG-UHFFFAOYSA-N
M.W :	183.42	Pubchem ID :	249007
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.06
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) :	-5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	2.75
Log Po/w (WLOGP) :	2.44
Log Po/w (MLOGP) :	1.43
Log Po/w (SILICOS-IT) :	2.99
Consensus Log Po/w :	2.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.115 mg/ml ; 0.000627 mol/l
Class :	Soluble
Log S (Ali) :	-2.95
Solubility :	0.208 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0579 mg/ml ; 0.000316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

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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