5-(Benzyloxy)pyrimidine-2-carbonitrile

Introduction

CAS No. :	166672-22-6	MDL No. :	MFCD09879704
Formula :	C12H9N3O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IGWUAUDJTKKCAB-UHFFFAOYSA-N
M.W :	211.22	Pubchem ID :	29949673
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.73
TPSA :	58.8 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.72
Log Po/w (WLOGP) :	1.78
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	2.3
Consensus Log Po/w :	1.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.543 mg/ml ; 0.00257 mol/l
Class :	Soluble
Log S (Ali) :	-2.57
Solubility :	0.567 mg/ml ; 0.00269 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.41
Solubility :	0.00827 mg/ml ; 0.0000392 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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