2,4,6-Trimethylbenzonitrile

Introduction

CAS No. :	2571-52-0	MDL No. :	MFCD00016378
Formula :	C10H11N	Boiling Point :	-
Linear Structure Formula :	CNC6H2(CH3)3	InChI Key :	SNIZBGQMWRHNDY-UHFFFAOYSA-N
M.W :	145.20	Pubchem ID :	137649
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.06
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.31
Log Po/w (XLOGP3) :	3.77
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.21
Consensus Log Po/w :	2.84

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.044 mg/ml ; 0.000303 mol/l
Class :	Soluble
Log S (Ali) :	-3.96
Solubility :	0.0158 mg/ml ; 0.000109 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.62
Solubility :	0.0347 mg/ml ; 0.000239 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.48

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P305+P351+P338-P311	UN#:	3439
Hazard Statements:	H302-H312-H315-H319-H331-H335	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