1192813-64-1 2-Chloro-5-(difluoromethoxy)pyrimidine

Introduction

CAS No. :	1192813-64-1	MDL No. :	MFCD18415615
Formula :	C5H3ClF2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WTSWSBPEZJCSMC-UHFFFAOYSA-N
M.W :	180.54	Pubchem ID :	57476557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	33.64
TPSA :	35.01 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) :	-5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	2.09
Log Po/w (WLOGP) :	2.57
Log Po/w (MLOGP) :	0.28
Log Po/w (SILICOS-IT) :	2.02
Consensus Log Po/w :	1.72

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.512 mg/ml ; 0.00283 mol/l
Class :	Soluble
Log S (Ali) :	-2.46
Solubility :	0.633 mg/ml ; 0.00351 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.438 mg/ml ; 0.00243 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H302-H319	Packing Group:
GHS Pictogram:

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