1,5-Dichloro-2,4-dinitrobenzene

Introduction

CAS No. :	3698-83-7	MDL No. :	MFCD00024186
Formula :	C6H2Cl2N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZPXDNSYFDIHPOJ-UHFFFAOYSA-N
M.W :	237.00	Pubchem ID :	77286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.11
TPSA :	91.64 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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.64
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.81
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	-1.05
Consensus Log Po/w :	1.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.18
Solubility :	0.156 mg/ml ; 0.000656 mol/l
Class :	Soluble
Log S (Ali) :	-4.26
Solubility :	0.0131 mg/ml ; 0.0000554 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.948 mg/ml ; 0.004 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.32

Signal Word:	Danger	Class:	4.1
Precautionary Statements:	P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313	UN#:	1325
Hazard Statements:	H315-H319-H228	Packing Group:	Ⅱ
GHS Pictogram:

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