3,5-Dimethoxypicolinonitrile

Introduction

CAS No. :	36057-45-1	MDL No. :	MFCD18255817
Formula :	C8H8N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LJXBVWYMXUENCW-UHFFFAOYSA-N
M.W :	164.16	Pubchem ID :	45480234
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.94
TPSA :	55.14 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) :	-6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	0.85
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	-0.73
Log Po/w (SILICOS-IT) :	1.29
Consensus Log Po/w :	0.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.84 mg/ml ; 0.0234 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	4.21 mg/ml ; 0.0256 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.36
Solubility :	0.722 mg/ml ; 0.0044 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.09

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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