Dipyridin-2-yl carbonate

Introduction

CAS No. :	1659-31-0	MDL No. :	MFCD00191407
Formula :	C11H8N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GCSAXWHQFYOIFE-UHFFFAOYSA-N
M.W :	216.19	Pubchem ID :	2757370
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.0
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.13
TPSA :	61.31 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.09 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.87
Log Po/w (XLOGP3) :	2.16
Log Po/w (WLOGP) :	2.05
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	1.37
Consensus Log Po/w :	1.64

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.318 mg/ml ; 0.00147 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.18 mg/ml ; 0.000831 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0536 mg/ml ; 0.000248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.27

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

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