2-(3-Aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

Introduction

CAS No. :	2402-67-7	MDL No. :	MFCD17015636
Formula :	C9H7F6NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LLDYYDVBNYAQJM-UHFFFAOYSA-N
M.W :	259.15	Pubchem ID :	13320609
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	46.85
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.46
Log Po/w (XLOGP3) :	2.6
Log Po/w (WLOGP) :	5.0
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.184 mg/ml ; 0.000711 mol/l
Class :	Soluble
Log S (Ali) :	-3.22
Solubility :	0.156 mg/ml ; 0.000602 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.134 mg/ml ; 0.000515 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.23

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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