(2-(Trifluoromethyl)pyridin-3-yl)methanamine

Introduction

CAS No. :	1056162-06-1	MDL No. :	MFCD10698574
Formula :	C7H7F3N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VTJMYVYYDDHHSP-UHFFFAOYSA-N
M.W :	176.14	Pubchem ID :	55262966
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
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 :	36.91
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) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	0.63
Log Po/w (WLOGP) :	2.56
Log Po/w (MLOGP) :	0.98
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.57
Solubility :	4.77 mg/ml ; 0.0271 mol/l
Class :	Very soluble
Log S (Ali) :	-1.02
Solubility :	16.7 mg/ml ; 0.095 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.196 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Danger	Class:	3,8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	2924
Hazard Statements:	H225-H314	Packing Group:	Ⅲ
GHS Pictogram:

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