4,6-Dichloro-2-(difluoromethyl)pyrimidine

Introduction

CAS No. :	1816289-02-7	MDL No. :	MFCD29045042
Formula :	C5H2Cl2F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KHLZCSAFJCIVRL-UHFFFAOYSA-N
M.W :	198.99	Pubchem ID :	124037090
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	37.12
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.89
Log Po/w (XLOGP3) :	2.78
Log Po/w (WLOGP) :	3.24
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	3.12
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.137 mg/ml ; 0.000687 mol/l
Class :	Soluble
Log S (Ali) :	-2.98
Solubility :	0.21 mg/ml ; 0.00105 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0635 mg/ml ; 0.000319 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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