5-Nitrobenzothiazole-2-thiol

Introduction

CAS No. :	58759-63-0	MDL No. :	MFCD11111675
Formula :	C7H4N2O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NFZDOFMXGCPMCX-UHFFFAOYSA-N
M.W :	212.25	Pubchem ID :	4995376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	55.69
TPSA :	125.75 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.33
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	2.49
Log Po/w (MLOGP) :	0.59
Log Po/w (SILICOS-IT) :	1.23
Consensus Log Po/w :	1.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.02
Solubility :	0.203 mg/ml ; 0.000956 mol/l
Class :	Soluble
Log S (Ali) :	-4.53
Solubility :	0.00631 mg/ml ; 0.0000297 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.47
Solubility :	0.723 mg/ml ; 0.0034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.37

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	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