4-Methyl-6-(trifluoromethyl)pyridin-3-amine

Introduction

CAS No. :	944317-54-8	MDL No. :	MFCD11848206
Formula :	C7H7F3N2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	GLJGKHHMJXKHPG-UHFFFAOYSA-N
M.W :	176.14	Pubchem ID :	49757951
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.61
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) :	-6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.5
Log Po/w (XLOGP3) :	1.46
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	1.25
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	1.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.16
Solubility :	1.23 mg/ml ; 0.00698 mol/l
Class :	Soluble
Log S (Ali) :	-1.88
Solubility :	2.3 mg/ml ; 0.0131 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.204 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.57

Signal Word:	Warning	Class:
Precautionary Statements:	P411+P235-P280-P305+P351+P338	UN#:
Hazard Statements:	H317-H319	Packing Group:
GHS Pictogram:

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