3,4-Dichloro-2-nitro-6-(trifluoromethyl)toluene

Introduction

CAS No. :	115571-66-9	MDL No. :	MFCD04972788
Formula :	C8H4Cl2F3NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBRWCYHTODRXJR-UHFFFAOYSA-N
M.W :	274.02	Pubchem ID :	3852427
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.25
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) :	-4.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.93
Log Po/w (XLOGP3) :	4.26
Log Po/w (WLOGP) :	5.38
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	2.53
Consensus Log Po/w :	3.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.37
Solubility :	0.0117 mg/ml ; 0.0000428 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.93
Solubility :	0.00319 mg/ml ; 0.0000116 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.28
Solubility :	0.0143 mg/ml ; 0.0000521 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.15

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

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