21988-87-4 1,3,5-Tris(bromomethyl)-2,4,6-trimethylbenzene

Introduction

CAS No. :	21988-87-4	MDL No. :	MFCD00192554
Formula :	C12H15Br3	Boiling Point :	No data available
Linear Structure Formula :	C6(CH3)3(BrCH2)3	InChI Key :	BHIFXIATEXVOQA-UHFFFAOYSA-N
M.W :	398.96	Pubchem ID :	89140
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.85
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) :	-5.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.22
Log Po/w (XLOGP3) :	4.69
Log Po/w (WLOGP) :	4.84
Log Po/w (MLOGP) :	5.3
Log Po/w (SILICOS-IT) :	6.35
Consensus Log Po/w :	4.88

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.37
Solubility :	0.00172 mg/ml ; 0.0000043 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.42
Solubility :	0.0152 mg/ml ; 0.0000382 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.25
Solubility :	0.0000223 mg/ml ; 0.000000056 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.12

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	3261
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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