19294-04-3 1,3-Bis(bromomethyl)-5-methylbenzene

Introduction

CAS No. :	19294-04-3	MDL No. :	MFCD00182480
Formula :	C9H10Br2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AKDWRXXKHRUFMS-UHFFFAOYSA-N
M.W :	277.98	Pubchem ID :	316162
Synonyms :		Chemical Name :	1,3-Bis(bromomethyl)-5-methylbenzene

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	57.08
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) :	-5.58 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.4
Log Po/w (WLOGP) :	3.48
Log Po/w (MLOGP) :	4.13
Log Po/w (SILICOS-IT) :	4.3
Consensus Log Po/w :	3.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.98
Solubility :	0.0293 mg/ml ; 0.000105 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.232 mg/ml ; 0.000833 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.3
Solubility :	0.00141 mg/ml ; 0.00000506 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.63

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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