119999-22-3|6-Bromo-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene

Introduction

CAS No. :	119999-22-3	MDL No. :	MFCD08235072
Formula :	C15H21Br	Boiling Point :	-
Linear Structure Formula :	BrC10H11C5H10	InChI Key :	ONNHBALCPUEXBT-UHFFFAOYSA-N
M.W :	281.23	Pubchem ID :	10039346
Synonyms :		Chemical Name :	6-Bromo-1,1,4,4,7-pentamethyl-1,2,3,4-tetrahydronaphthalene

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.6
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	75.53
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-3.68 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.47
Log Po/w (XLOGP3) :	6.1
Log Po/w (WLOGP) :	5.11
Log Po/w (MLOGP) :	5.17
Log Po/w (SILICOS-IT) :	5.53
Consensus Log Po/w :	5.08

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-5.7
Solubility :	0.000556 mg/ml ; 0.00000198 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.88
Solubility :	0.00037 mg/ml ; 0.00000131 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.27
Solubility :	0.000152 mg/ml ; 0.00000054 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.35

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

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