2,6-Dichloro-4-(o-tolyl)nicotinonitrile

Introduction

CAS No. :	873443-66-4	MDL No. :	MFCD18258872
Formula :	C13H8Cl2N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HDFNZYMPHSNNQC-UHFFFAOYSA-N
M.W :	263.12	Pubchem ID :	57355004
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.37
TPSA :	36.68 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	4.48
Log Po/w (WLOGP) :	4.24
Log Po/w (MLOGP) :	2.73
Log Po/w (SILICOS-IT) :	4.7
Consensus Log Po/w :	3.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.75
Solubility :	0.00468 mg/ml ; 0.0000178 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.97
Solubility :	0.00282 mg/ml ; 0.0000107 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.25
Solubility :	0.000148 mg/ml ; 0.000000562 mol/l
Class :	Poorly soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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