2,5,6-Trichloro-4-methylnicotinonitrile

Introduction

CAS No. :	63195-39-1	MDL No. :	MFCD09754021
Formula :	C7H3Cl3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MEICKJSSGQUWTE-UHFFFAOYSA-N
M.W :	221.47	Pubchem ID :	33697879
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.95
TPSA :	36.68 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) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.22
Log Po/w (MLOGP) :	1.89
Log Po/w (SILICOS-IT) :	3.7
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0366 mg/ml ; 0.000165 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.0253 mg/ml ; 0.000114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0098 mg/ml ; 0.0000443 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.11

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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