(S)-2-Amino-2-(4-(trifluoromethyl)phenyl)ethanol

Introduction

CAS No. :	287394-20-1	MDL No. :	MFCD09253774
Formula :	C9H10F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VDJAPRZLEXCFHF-MRVPVSSYSA-N
M.W :	205.18	Pubchem ID :	10584357
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
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 :	45.09
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) :	-6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.68
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	1.98
Log Po/w (SILICOS-IT) :	2.03
Consensus Log Po/w :	1.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.87
Solubility :	2.78 mg/ml ; 0.0136 mol/l
Class :	Very soluble
Log S (Ali) :	-1.57
Solubility :	5.52 mg/ml ; 0.0269 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.319 mg/ml ; 0.00155 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.71

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

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