(R)-1-(4-(Trifluoromethoxy)phenyl)propan-1-amine hydrochloride

Introduction

CAS No. :	1391401-37-8	MDL No. :	MFCD12757227
Formula :	C10H13ClF3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	DWKXJMLQLSYEPD-SBSPUUFOSA-N
M.W :	255.66	Pubchem ID :	145708356
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	4
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.38
TPSA :	35.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.69
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	2.54
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.76
Solubility :	0.0441 mg/ml ; 0.000172 mol/l
Class :	Soluble
Log S (Ali) :	-4.12
Solubility :	0.0194 mg/ml ; 0.0000758 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.51
Solubility :	0.0785 mg/ml ; 0.000307 mol/l
Class :	Soluble

Medicinal Chemistry

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

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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