1-(Bromomethyl)-3,5-dimethoxybenzene

Introduction

CAS No. :	877-88-3	MDL No. :	MFCD01321368
Formula :	C9H11BrO2	Boiling Point :	-
Linear Structure Formula :	BrC7H7(OCH2)2	InChI Key :	BTHIGJGJAPYFSJ-UHFFFAOYSA-N
M.W :	231.09	Pubchem ID :	1274490
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	52.26
TPSA :	18.46 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) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.63
Log Po/w (XLOGP3) :	2.42
Log Po/w (WLOGP) :	2.45
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.83
Consensus Log Po/w :	2.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.97
Solubility :	0.248 mg/ml ; 0.00107 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.82 mg/ml ; 0.00355 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.028 mg/ml ; 0.000121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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