2,5-Dichloro-6-methoxy-4-methylnicotinonitrile

Introduction

CAS No. :	886047-45-6	MDL No. :	MFCD14706824
Formula :	C8H6Cl2N2O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FAJSGZKKDBVZAO-UHFFFAOYSA-N
M.W :	217.05	Pubchem ID :	53415892
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.43
TPSA :	45.91 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) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	2.58
Log Po/w (MLOGP) :	1.41
Log Po/w (SILICOS-IT) :	3.06
Consensus Log Po/w :	2.43

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.124 mg/ml ; 0.00057 mol/l
Class :	Soluble
Log S (Ali) :	-3.45
Solubility :	0.0767 mg/ml ; 0.000353 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.87
Solubility :	0.0296 mg/ml ; 0.000136 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.25

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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