(R)-2-Methyl-1-(4-(trifluoromethyl)phenyl)propan-1-amine hydrochloride

Introduction

CAS No. :	1391423-72-5	MDL No. :	MFCD12757307
Formula :	C11H15ClF3N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJNUAORXKUDOAK-HNCPQSOCSA-N
M.W :	253.69	Pubchem ID :	154578250
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.45
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.5
TPSA :	26.02 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 :	No
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.83
Log Po/w (WLOGP) :	4.99
Log Po/w (MLOGP) :	3.74
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	3.15

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.91
Solubility :	0.0316 mg/ml ; 0.000124 mol/l
Class :	Soluble
Log S (Ali) :	-4.07
Solubility :	0.0215 mg/ml ; 0.0000847 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.8
Solubility :	0.0399 mg/ml ; 0.000157 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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