(4-Bromo-3-methoxyphenyl)methanol

Introduction

CAS No. :	17100-64-0	MDL No. :	MFCD11053671
Formula :	C8H9BrO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KXUYHKRDJBTPDF-UHFFFAOYSA-N
M.W :	217.06	Pubchem ID :	13551345
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.76
TPSA :	29.46 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) :	-6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	1.03
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.95
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	1.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.7 mg/ml ; 0.00783 mol/l
Class :	Soluble
Log S (Ali) :	-1.24
Solubility :	12.5 mg/ml ; 0.0577 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.133 mg/ml ; 0.000611 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.4

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

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