188187-03-3 Methyl 2-(bromomethyl)-3-chlorobenzoate

Introduction

CAS No. :	188187-03-3	MDL No. :	MFCD04114322
Formula :	C9H8BrClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BZXFVKQUKUJTIM-UHFFFAOYSA-N
M.W :	263.52	Pubchem ID :	11032726
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 :	55.57
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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.48
Solubility :	0.0868 mg/ml ; 0.00033 mol/l
Class :	Soluble
Log S (Ali) :	-3.18
Solubility :	0.176 mg/ml ; 0.000668 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0118 mg/ml ; 0.0000448 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.04

Signal Word:	Danger	Class:	8
Precautionary Statements:	P261-P280-P305+P351+P338-P310	UN#:	3261
Hazard Statements:	H302-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