2,5-Bis(bromomethyl)terephthalonitrile

Introduction

CAS No. :	64746-04-9	MDL No. :	N/A
Formula :	C10H6Br2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBVXNROAOGBZRW-UHFFFAOYSA-N
M.W :	313.98	Pubchem ID :	22263226
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.54
TPSA :	47.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.22
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.92
Log Po/w (MLOGP) :	2.23
Log Po/w (SILICOS-IT) :	3.84
Consensus Log Po/w :	2.74

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.53
Solubility :	0.0918 mg/ml ; 0.000292 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.236 mg/ml ; 0.000752 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.07
Solubility :	0.0027 mg/ml ; 0.00000859 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.28

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

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine