N,N-DiBoc-4-amino-6-chloropyrimidine

Introduction

CAS No. :	354112-08-6	MDL No. :	MFCD10566080
Formula :	C14H20ClN3O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LTXDXOMHOOIKAB-UHFFFAOYSA-N
M.W :	329.78	Pubchem ID :	45790082
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.57
Num. rotatable bonds :	7
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	83.13
TPSA :	81.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.42
Log Po/w (XLOGP3) :	3.41
Log Po/w (WLOGP) :	3.81
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	1.57
Consensus Log Po/w :	2.75

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.77
Solubility :	0.0557 mg/ml ; 0.000169 mol/l
Class :	Soluble
Log S (Ali) :	-4.8
Solubility :	0.00518 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.138 mg/ml ; 0.000419 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.76

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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