4,5,6-Trichloro-2-(pyridin-3-yl)pyrimidine

Introduction

CAS No. :	1314401-24-5	MDL No. :	MFCD14706672
Formula :	C9H4Cl3N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PAWOLWBKASDWNI-UHFFFAOYSA-N
M.W :	260.51	Pubchem ID :	57361648
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.29
TPSA :	38.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.35
Log Po/w (WLOGP) :	3.5
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	3.83
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.09
Solubility :	0.0211 mg/ml ; 0.000081 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.84
Solubility :	0.0377 mg/ml ; 0.000145 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.65
Solubility :	0.000586 mg/ml ; 0.00000225 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.12

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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