4-(Cyanomethyl)phthalonitrile

Introduction

CAS No. :	1000540-60-2	MDL No. :	MFCD09923935
Formula :	C10H5N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DNTJEZLMBRPHMI-UHFFFAOYSA-N
M.W :	167.17	Pubchem ID :	55266847
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.39
TPSA :	71.37 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 :	Yes
Log Kp (skin permeation) :	-6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	0.42
Log Po/w (SILICOS-IT) :	2.12
Consensus Log Po/w :	1.25

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.79
Solubility :	2.72 mg/ml ; 0.0163 mol/l
Class :	Very soluble
Log S (Ali) :	-2.1
Solubility :	1.33 mg/ml ; 0.00798 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.148 mg/ml ; 0.000885 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.35

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	3439
Hazard Statements:	H301-H311-H331	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