5-Amino-2-chloro-4-nitrobenzotrifluoride

Introduction

CAS No. :	167415-22-7	MDL No. :	MFCD03094264
Formula :	C7H4ClF3N2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HLEWKRQSGSZHGO-UHFFFAOYSA-N
M.W :	240.57	Pubchem ID :	2737645
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
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 :	49.68
TPSA :	71.84 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) :	-5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.43
Log Po/w (XLOGP3) :	3.13
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	0.72
Consensus Log Po/w :	2.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.082 mg/ml ; 0.000341 mol/l
Class :	Soluble
Log S (Ali) :	-4.31
Solubility :	0.0118 mg/ml ; 0.0000492 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.284 mg/ml ; 0.00118 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.04

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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