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

Introduction

CAS No. :	158579-81-8	MDL No. :	MFCD12032157
Formula :	C7H3ClF3NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XPGDBZMLVQPKOX-UHFFFAOYSA-N
M.W :	241.55	Pubchem ID :	15528754
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) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	3.66
Log Po/w (WLOGP) :	4.41
Log Po/w (MLOGP) :	1.68
Log Po/w (SILICOS-IT) :	0.98
Consensus Log Po/w :	2.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.74
Solubility :	0.0438 mg/ml ; 0.000181 mol/l
Class :	Soluble
Log S (Ali) :	-4.51
Solubility :	0.00755 mg/ml ; 0.0000312 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 :	2.0
Synthetic accessibility :	1.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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