6-Bromo-2-naphthylmethanol

Introduction

CAS No. :	100751-63-1	MDL No. :	MFCD09842470
Formula :	C11H9BrO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	MAARRMBCEFVKNV-UHFFFAOYSA-N
M.W :	237.09	Pubchem ID :	13473070
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.78
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	2.94
Log Po/w (MLOGP) :	3.25
Log Po/w (SILICOS-IT) :	3.49
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.82
Solubility :	0.0356 mg/ml ; 0.00015 mol/l
Class :	Soluble
Log S (Ali) :	-3.29
Solubility :	0.123 mg/ml ; 0.000517 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.76
Solubility :	0.0041 mg/ml ; 0.0000173 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.06

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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