3-Iodo-N-methylpyridin-4-amine

Introduction

CAS No. :	680859-97-6	MDL No. :	MFCD18820783
Formula :	C6H7IN2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NAGJYUCEJFOXDF-UHFFFAOYSA-N
M.W :	234.04	Pubchem ID :	45117296
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.26
TPSA :	24.92 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) :	-6.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.7
Log Po/w (XLOGP3) :	1.49
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.515 mg/ml ; 0.0022 mol/l
Class :	Soluble
Log S (Ali) :	-1.62
Solubility :	5.61 mg/ml ; 0.024 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.42
Solubility :	0.0888 mg/ml ; 0.000379 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.85

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

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