Ethyl 3-(chloromethyl)benzoate

Introduction

CAS No. :	54589-54-7	MDL No. :	MFCD06200832
Formula :	C10H11ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZJNVMXXFCNKXLT-UHFFFAOYSA-N
M.W :	198.65	Pubchem ID :	14812190
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.29
TPSA :	26.3 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) :	-8.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	-1.89
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.84
Log Po/w (SILICOS-IT) :	3.03
Consensus Log Po/w :	1.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.04
Solubility :	219.0 mg/ml ; 1.1 mol/l
Class :	Highly soluble
Log S (Ali) :	1.86
Solubility :	14300.0 mg/ml ; 72.1 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.9
Solubility :	0.0248 mg/ml ; 0.000125 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501	UN#:	1760
Hazard Statements:	H290-H314	Packing Group:	Ⅱ
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine