1-[3-(Trifluoromethyl)phenyl]propylamine

Introduction

CAS No. :	473732-59-1	MDL No. :	MFCD07784289
Formula :	C10H12F3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZZTDGFLVDISOIK-UHFFFAOYSA-N
M.W :	203.20	Pubchem ID :	19595567
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.73
TPSA :	26.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.27
Log Po/w (XLOGP3) :	2.59
Log Po/w (WLOGP) :	3.94
Log Po/w (MLOGP) :	3.19
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.287 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.79
Solubility :	0.333 mg/ml ; 0.00164 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.77
Solubility :	0.0344 mg/ml ; 0.000169 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.9

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501	UN#:	2735
Hazard Statements:	H302-H315-H318-H335	Packing Group:	Ⅲ
GHS Pictogram:

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