4-(Dibromomethyl)-3-methoxybenzonitrile

Introduction

CAS No. :	914106-35-7	MDL No. :	MFCD25968869
Formula :	C9H7Br2NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FBRXOMHTCUKJMI-UHFFFAOYSA-N
M.W :	304.97	Pubchem ID :	16659119
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.36
TPSA :	33.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.4
Log Po/w (XLOGP3) :	3.06
Log Po/w (WLOGP) :	3.03
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	3.2
Consensus Log Po/w :	2.85

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0413 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (Ali) :	-3.42
Solubility :	0.116 mg/ml ; 0.00038 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.35
Solubility :	0.0136 mg/ml ; 0.0000446 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.91

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	1759
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
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