Ethyl 3,4-dichlorobenzoate

Introduction

CAS No. :	28394-58-3	MDL No. :	MFCD06204554
Formula :	C9H8Cl2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YONQPSPHUKKUEJ-UHFFFAOYSA-N
M.W :	219.06	Pubchem ID :	11481387
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.55
TPSA :	26.3 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) :	-4.69 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.65
Log Po/w (XLOGP3) :	4.15
Log Po/w (WLOGP) :	3.17
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	3.33

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.96
Solubility :	0.0242 mg/ml ; 0.000111 mol/l
Class :	Soluble
Log S (Ali) :	-4.41
Solubility :	0.00852 mg/ml ; 0.0000389 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0167 mg/ml ; 0.0000762 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.67

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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