2,4-Dichloro-3-ethyl-6-nitrophenol

Introduction

CAS No. :	99817-36-4	MDL No. :	MFCD00270764
Formula :	C8H7Cl2NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YTVCECQSAPGJBB-UHFFFAOYSA-N
M.W :	236.05	Pubchem ID :	7020339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.08
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) :	-4.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.83
Log Po/w (XLOGP3) :	4.0
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	2.1
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0231 mg/ml ; 0.000098 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.09
Solubility :	0.00192 mg/ml ; 0.00000815 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.138 mg/ml ; 0.000583 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.93

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P272-P273-P280-P301+P310+P330-P302+P352+P333+P313+P363-P305+P351+P338+P310-P391-P405-P501	UN#:	2811
Hazard Statements:	H301-H317-H318-H410	Packing Group:	Ⅲ
GHS Pictogram:

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