2-Nitro-6-(trifluoromethyl)phenol

Introduction

CAS No. :	1548-62-5	MDL No. :	MFCD05155649
Formula :	C7H4F3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FMPKXGYPBUWNNG-UHFFFAOYSA-N
M.W :	207.11	Pubchem ID :	901834
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.29
TPSA :	66.05 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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.83
Log Po/w (WLOGP) :	3.47
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	0.27
Consensus Log Po/w :	1.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.09
Solubility :	0.168 mg/ml ; 0.000809 mol/l
Class :	Soluble
Log S (Ali) :	-3.87
Solubility :	0.0276 mg/ml ; 0.000133 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.1
Solubility :	1.66 mg/ml ; 0.00802 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	9
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P312+P330-P302+P352-P305+P351+P338+P310-P333+P313-P391-P501	UN#:	3077
Hazard Statements:	H302-H315-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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