2-Nitro-4-((trifluoromethyl)thio)aniline

Introduction

CAS No. :	404-74-0	MDL No. :	MFCD23099369
Formula :	C7H5F3N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KRTQZQWXBLOTSY-UHFFFAOYSA-N
M.W :	238.19	Pubchem ID :	23279174
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.58
TPSA :	97.14 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.53
Log Po/w (XLOGP3) :	2.93
Log Po/w (WLOGP) :	4.06
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	0.18
Consensus Log Po/w :	2.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.26
Solubility :	0.131 mg/ml ; 0.000549 mol/l
Class :	Soluble
Log S (Ali) :	-4.63
Solubility :	0.00556 mg/ml ; 0.0000234 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.42
Solubility :	0.899 mg/ml ; 0.00378 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.36

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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