(S)-2-Amino-2-(4-chloro-3-(trifluoromethyl)phenyl)ethanol hydrochloride

Introduction

CAS No. :	1810074-79-3	MDL No. :	MFCD12758208
Formula :	C9H10Cl2F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	XPQKDXIKGYSXEY-DDWIOCJRSA-N
M.W :	276.08	Pubchem ID :	73554976
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	57.06
TPSA :	46.25 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 :	Yes
Log Kp (skin permeation) :	-6.25 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	2.44
Log Po/w (WLOGP) :	3.98
Log Po/w (MLOGP) :	2.81
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.17
Solubility :	0.187 mg/ml ; 0.000679 mol/l
Class :	Soluble
Log S (Ali) :	-3.05
Solubility :	0.244 mg/ml ; 0.000882 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.43
Solubility :	0.104 mg/ml ; 0.000375 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.3

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

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