4,6-Dichloro-2,5-diphenylpyrimidine

Introduction

CAS No. :	29133-99-1	MDL No. :	MFCD00209572
Formula :	C16H10Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	SYZDNTMHIDTVBR-UHFFFAOYSA-N
M.W :	301.17	Pubchem ID :	4116137
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	82.92
TPSA :	25.78 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.28
Log Po/w (XLOGP3) :	5.41
Log Po/w (WLOGP) :	5.12
Log Po/w (MLOGP) :	3.98
Log Po/w (SILICOS-IT) :	5.25
Consensus Log Po/w :	4.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.65
Solubility :	0.000675 mg/ml ; 0.00000224 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.71
Solubility :	0.000592 mg/ml ; 0.00000197 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.91
Solubility :	0.00000373 mg/ml ; 0.0000000124 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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