2-Nitro-4-thiocyanatoaniline

Introduction

CAS No. :	54029-45-7	MDL No. :	MFCD00463878
Formula :	C7H5N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QUWHIBBGKKRYFW-UHFFFAOYSA-N
M.W :	195.20	Pubchem ID :	104677
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	51.14
TPSA :	120.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.16
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	0.75
Log Po/w (SILICOS-IT) :	-0.94
Consensus Log Po/w :	0.9

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.37
Solubility :	0.823 mg/ml ; 0.00422 mol/l
Class :	Soluble
Log S (Ali) :	-3.93
Solubility :	0.0231 mg/ml ; 0.000118 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.62
Solubility :	4.68 mg/ml ; 0.024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	4.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	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