3-Methoxy-4-(trifluoromethyl)pyridin-2-amine

Introduction

CAS No. :	1227581-88-5	MDL No. :	MFCD16606204
Formula :	C7H7F3N2O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ULFTZYNIRAGCGQ-UHFFFAOYSA-N
M.W :	192.14	Pubchem ID :	118703970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.29
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.14
TPSA :	48.14 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) :	-6.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.6
Log Po/w (XLOGP3) :	1.36
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	1.04
Log Po/w (SILICOS-IT) :	1.66
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.1
Solubility :	1.53 mg/ml ; 0.00799 mol/l
Class :	Soluble
Log S (Ali) :	-1.97
Solubility :	2.04 mg/ml ; 0.0106 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.399 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.0

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

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