2,4-Dichloro-5-nitrophenol

Introduction

CAS No. :	39489-77-5	MDL No. :	MFCD03093072
Formula :	C6H3Cl2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OFAPWTOOMSVMIU-UHFFFAOYSA-N
M.W :	208.00	Pubchem ID :	181635
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.31
TPSA :	66.05 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	2.61
Log Po/w (MLOGP) :	1.48
Log Po/w (SILICOS-IT) :	0.54
Consensus Log Po/w :	1.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.01
Solubility :	0.204 mg/ml ; 0.00098 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.061 mg/ml ; 0.000293 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.44
Solubility :	0.752 mg/ml ; 0.00361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.96

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	2811
Hazard Statements:	H302-H312-H315-H319-H331-H335	Packing Group:	Ⅲ
GHS Pictogram:

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