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

Introduction

CAS No. :	25889-38-7	MDL No. :	MFCD00047693
Formula :	C7H3ClF3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DDNRGAUZMIFKQS-UHFFFAOYSA-N
M.W :	225.55	Pubchem ID :	117653
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.28
TPSA :	45.82 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) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.59
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	4.42
Log Po/w (MLOGP) :	2.53
Log Po/w (SILICOS-IT) :	1.39
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.67
Solubility :	0.0479 mg/ml ; 0.000212 mol/l
Class :	Soluble
Log S (Ali) :	-4.22
Solubility :	0.0137 mg/ml ; 0.0000605 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.116 mg/ml ; 0.000515 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.87

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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