3,4-Dichloro-5-nitrobenzotrifluoride

Introduction

CAS No. :	657-02-3	MDL No. :	MFCD01862035
Formula :	C7H2Cl2F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FZHCKUHPOZBPHB-UHFFFAOYSA-N
M.W :	260.00	Pubchem ID :	2774030
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 :	0.0
Molar Refractivity :	50.29
TPSA :	45.82 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.51
Log Po/w (XLOGP3) :	3.3
Log Po/w (WLOGP) :	5.07
Log Po/w (MLOGP) :	3.91
Log Po/w (SILICOS-IT) :	2.08
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.69
Solubility :	0.0525 mg/ml ; 0.000202 mol/l
Class :	Soluble
Log S (Ali) :	-3.94
Solubility :	0.03 mg/ml ; 0.000115 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0327 mg/ml ; 0.000126 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.01

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302-H315-H320-H335	Packing Group:	N/A
GHS Pictogram:

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