O-(4-(Trifluoromethyl)phenyl)hydroxylamine

Introduction

CAS No. :	92381-17-4	MDL No. :	MFCD21921073
Formula :	C7H6F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YVQRIPAYKQMJME-UHFFFAOYSA-N
M.W :	177.12	Pubchem ID :	10374970
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	35.84
TPSA :	35.25 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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.78
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	2.45
Log Po/w (SILICOS-IT) :	1.67
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.42 mg/ml ; 0.00237 mol/l
Class :	Soluble
Log S (Ali) :	-2.68
Solubility :	0.372 mg/ml ; 0.0021 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.385 mg/ml ; 0.00217 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	8
Precautionary Statements:	P210-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	2735
Hazard Statements:	H227-H302-H312-H315-H318-H332-H335	Packing Group:	Ⅲ
GHS Pictogram:

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