6-(Difluoromethyl)pyridin-3-amine

Introduction

CAS No. :	913090-41-2	MDL No. :	MFCD18384489
Formula :	C6H6F2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHLQZHZHFXWMOV-UHFFFAOYSA-N
M.W :	144.12	Pubchem ID :	55281674
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.71
TPSA :	38.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.18
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	2.13
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	1.51
Consensus Log Po/w :	1.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	3.34 mg/ml ; 0.0232 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	8.49 mg/ml ; 0.0589 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	0.812 mg/ml ; 0.00564 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Danger	Class:	8,6.1
Precautionary Statements:	P201-P260-P273-P280-P284-P305+P351+P338	UN#:	2923
Hazard Statements:	H302-H314-H317-H330-H341-H360-H372-H411	Packing Group:	Ⅲ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine