2-Amino-3-(trifluoromethyl)phenol

Introduction

CAS No. :	106877-48-9	MDL No. :	MFCD15526973
Formula :	C7H6F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATJGAHFTSOPTCH-UHFFFAOYSA-N
M.W :	177.12	Pubchem ID :	15919099
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	37.87
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 :	No
Log Kp (skin permeation) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.19
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	3.15
Log Po/w (MLOGP) :	1.91
Log Po/w (SILICOS-IT) :	1.65
Consensus Log Po/w :	1.93

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.36
Solubility :	0.778 mg/ml ; 0.00439 mol/l
Class :	Soluble
Log S (Ali) :	-2.36
Solubility :	0.775 mg/ml ; 0.00437 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.35
Solubility :	0.797 mg/ml ; 0.0045 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.07

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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