Methyl 4-(bromomethyl)-2-chlorobenzoate

Introduction

CAS No. :	143572-60-5	MDL No. :	MFCD18074272
Formula :	C9H8BrClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGEMXFQDNNYNGQ-UHFFFAOYSA-N
M.W :	263.52	Pubchem ID :	22072833
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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.87
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	3.36
Consensus Log Po/w :	3.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.47
Solubility :	0.0894 mg/ml ; 0.000339 mol/l
Class :	Soluble
Log S (Ali) :	-3.15
Solubility :	0.185 mg/ml ; 0.000701 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 :	1.98

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	3261
Hazard Statements:	H314-H335	Packing Group:	Ⅲ
GHS Pictogram:

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