1-Bromo-4-(bromomethyl)naphthalene

Introduction

CAS No. :	79996-99-9	MDL No. :	MFCD07363811
Formula :	C11H8Br2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	FHXASJKBBLIBAQ-UHFFFAOYSA-N
M.W :	299.99	Pubchem ID :	12749147
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.09
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	64.48
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.73
Log Po/w (XLOGP3) :	4.42
Log Po/w (WLOGP) :	4.35
Log Po/w (MLOGP) :	4.72
Log Po/w (SILICOS-IT) :	4.64
Consensus Log Po/w :	4.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.99
Solubility :	0.00309 mg/ml ; 0.0000103 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.14
Solubility :	0.0218 mg/ml ; 0.0000728 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.17
Solubility :	0.000202 mg/ml ; 0.000000675 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Danger	Class:	8
Precautionary Statements:	P501-P260-P270-P271-P264-P280-P362+P364-P303+P361+P353-P301+P330+P331-P301+P312+P330-P304+P340+P310-P305+P351+P338+P310-P405	UN#:	3261
Hazard Statements:	H302+H312+H332-H314	Packing Group:	Ⅱ
GHS Pictogram:

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