4-Methyl-5-nitrobenzene-1,3-diamine

Introduction

CAS No. :	6629-29-4	MDL No. :	MFCD00088477
Formula :	C7H9N3O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DFZSBQYOXAUYCB-UHFFFAOYSA-N
M.W :	167.17	Pubchem ID :	96177
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	49.04
TPSA :	97.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.73
Log Po/w (XLOGP3) :	0.58
Log Po/w (WLOGP) :	1.08
Log Po/w (MLOGP) :	0.05
Log Po/w (SILICOS-IT) :	-1.3
Consensus Log Po/w :	0.23

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	4.76 mg/ml ; 0.0285 mol/l
Class :	Very soluble
Log S (Ali) :	-2.21
Solubility :	1.04 mg/ml ; 0.00619 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	6.06 mg/ml ; 0.0362 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
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