2-(4-Amino-3-methylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

Introduction

CAS No. :	1992-09-2	MDL No. :	MFCD00788428
Formula :	C10H9F6NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBKBZCHWYBHANQ-UHFFFAOYSA-N
M.W :	273.18	Pubchem ID :	14510512
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	3
Num. H-bond acceptors :	7.0
Num. H-bond donors :	2.0
Molar Refractivity :	51.82
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) :	-6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	5.31
Log Po/w (MLOGP) :	2.68
Log Po/w (SILICOS-IT) :	3.01
Consensus Log Po/w :	3.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.16
Solubility :	0.187 mg/ml ; 0.000686 mol/l
Class :	Soluble
Log S (Ali) :	-3.13
Solubility :	0.204 mg/ml ; 0.000746 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.67
Solubility :	0.0581 mg/ml ; 0.000213 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.34

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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