2-(Bromomethyl)-1,3,5-trimethylbenzene

Introduction

CAS No. :	4761-00-6	MDL No. :	MFCD09056829
Formula :	C10H13Br	Boiling Point :	No data available
Linear Structure Formula :	C6H2(CH3)3CH2Br	InChI Key :	HIQNEJUMZTWMLW-UHFFFAOYSA-N
M.W :	213.11	Pubchem ID :	233400
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	54.18
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.07 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.66
Log Po/w (XLOGP3) :	3.57
Log Po/w (WLOGP) :	3.35
Log Po/w (MLOGP) :	4.0
Log Po/w (SILICOS-IT) :	4.24
Consensus Log Po/w :	3.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.75
Solubility :	0.0381 mg/ml ; 0.000179 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.118 mg/ml ; 0.000555 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.82
Solubility :	0.00321 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.8

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501	UN#:	3261
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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