1201643-73-3 2-(4-(Bromomethyl)phenyl)-2-methylpropanenitrile

Introduction

CAS No. :	1201643-73-3	MDL No. :	MFCD20184913
Formula :	C11H12BrN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VSTXAWAMUHWZBE-UHFFFAOYSA-N
M.W :	238.12	Pubchem ID :	58412327
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.3
TPSA :	23.79 Ų

Pharmacokinetics

GI absorption :	High
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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.11
Log Po/w (SILICOS-IT) :	3.53
Consensus Log Po/w :	3.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.46
Solubility :	0.0826 mg/ml ; 0.000347 mol/l
Class :	Soluble
Log S (Ali) :	-3.24
Solubility :	0.138 mg/ml ; 0.00058 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.57
Solubility :	0.00641 mg/ml ; 0.0000269 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P403+P233-P405-P501	UN#:	3265
Hazard Statements:	H302-H335-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