1-(Bromomethyl)-2,4-dimethylbenzene

Introduction

CAS No. :	78831-87-5	MDL No. :	MFCD03844740
Formula :	C9H11Br	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WGLUZJWOTTXZIC-UHFFFAOYSA-N
M.W :	199.09	Pubchem ID :	2734604
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	49.21
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.48
Log Po/w (XLOGP3) :	3.82
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	3.71
Log Po/w (SILICOS-IT) :	3.77
Consensus Log Po/w :	3.36

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.86
Solubility :	0.0275 mg/ml ; 0.000138 mol/l
Class :	Soluble
Log S (Ali) :	-3.52
Solubility :	0.0608 mg/ml ; 0.000305 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.43
Solubility :	0.00735 mg/ml ; 0.0000369 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.71

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#:	3265
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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