1-Bromo-3-methoxybenzene

Introduction

CAS No. :	2398-37-0	MDL No. :	MFCD00000081
Formula :	C7H7BrO	Boiling Point :	-
Linear Structure Formula :	BrC6H4(OCH3)	InChI Key :	PLDWAJLZAAHOGG-UHFFFAOYSA-N
M.W :	187.03	Pubchem ID :	16971
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.63
TPSA :	9.23 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) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.46
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.57

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.34
Solubility :	0.0863 mg/ml ; 0.000461 mol/l
Class :	Soluble
Log S (Ali) :	-2.89
Solubility :	0.241 mg/ml ; 0.00129 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0783 mg/ml ; 0.000419 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.36

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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