2-Chloro-6-methoxyisonicotinonitrile

Introduction

CAS No. :	1256788-36-9	MDL No. :	MFCD18204709
Formula :	C7H5ClN2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XHQQYIWTUFWASX-UHFFFAOYSA-N
M.W :	168.58	Pubchem ID :	58503866
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.45
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) :	-6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.94
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	1.62
Log Po/w (MLOGP) :	0.52
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	1.57

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.38
Solubility :	0.699 mg/ml ; 0.00415 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.634 mg/ml ; 0.00376 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.85
Solubility :	0.239 mg/ml ; 0.00142 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302-H312-H332	Packing Group:	N/A
GHS Pictogram:

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