4-Bromo-2-ethyl-1-methoxybenzene

Introduction

CAS No. :	33839-11-1	MDL No. :	MFCD13659399
Formula :	C9H11BrO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IRITUNGQFQNGKP-UHFFFAOYSA-N
M.W :	215.09	Pubchem ID :	13301602
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	50.41
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 :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.14 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	3.02
Log Po/w (MLOGP) :	3.17
Log Po/w (SILICOS-IT) :	3.29
Consensus Log Po/w :	3.14

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.64
Solubility :	0.0495 mg/ml ; 0.00023 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.0947 mg/ml ; 0.00044 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.18
Solubility :	0.0143 mg/ml ; 0.0000667 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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