3-Methyl-4-nitrobenzonitrile

Introduction

CAS No. :	96784-54-2	MDL No. :	MFCD00017615
Formula :	C8H6N2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IHVNKSXTJZNBQA-UHFFFAOYSA-N
M.W :	162.15	Pubchem ID :	2801434
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.94
TPSA :	69.61 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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	1.77
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	0.1
Consensus Log Po/w :	1.27

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.76
Solubility :	0.285 mg/ml ; 0.00175 mol/l
Class :	Soluble
Log S (Ali) :	-3.66
Solubility :	0.0355 mg/ml ; 0.000219 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	0.931 mg/ml ; 0.00574 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.87

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
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