5-(Trifluoromethyl)pyridine-2,3-diamine

Introduction

CAS No. :	107867-51-6	MDL No. :	MFCD10696252
Formula :	C6H6F3N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RNSZENVDZWTPPG-UHFFFAOYSA-N
M.W :	177.13	Pubchem ID :	10214425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.17
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	38.05
TPSA :	64.93 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) :	-6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.79
Log Po/w (XLOGP3) :	0.71
Log Po/w (WLOGP) :	2.43
Log Po/w (MLOGP) :	0.72
Log Po/w (SILICOS-IT) :	0.97
Consensus Log Po/w :	1.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.69
Solubility :	3.62 mg/ml ; 0.0204 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	3.95 mg/ml ; 0.0223 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	1.14 mg/ml ; 0.00644 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

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

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