1-Chloro-2-nitro-4-(trifluoromethoxy)benzene

Introduction

CAS No. :	588-09-0	MDL No. :	MFCD13194447
Formula :	C7H3ClF3NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WMEHRJJXMQRTOU-UHFFFAOYSA-N
M.W :	241.55	Pubchem ID :	23297211
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.96
TPSA :	55.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	3.47
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	2.46

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.62
Solubility :	0.0577 mg/ml ; 0.000239 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0119 mg/ml ; 0.0000492 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.03
Solubility :	0.227 mg/ml ; 0.00094 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.14

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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