4-Amino-3-nitrobenzotrifluoride

Introduction

CAS No. :	400-98-6	MDL No. :	MFCD00007155
Formula :	C7H5F3N2O2	Boiling Point :	-
Linear Structure Formula :	C6H3(NH2)(NO2)CF3	InChI Key :	ATXBGHLILIABGX-UHFFFAOYSA-N
M.W :	206.12	Pubchem ID :	67865
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 :	1.0
Molar Refractivity :	44.67
TPSA :	71.84 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) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	2.01
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	1.37
Log Po/w (SILICOS-IT) :	0.03
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.556 mg/ml ; 0.0027 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.147 mg/ml ; 0.000715 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	1.0 mg/ml ; 0.00488 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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