3-Chloro-5-nitropyridin-4-ol

Introduction

CAS No. :	31872-64-7	MDL No. :	MFCD11044290
Formula :	C5H3ClN2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VEOKYVSPRSTYHS-UHFFFAOYSA-N
M.W :	174.54	Pubchem ID :	11850826
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.09
TPSA :	78.94 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) :	-6.3 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.95
Log Po/w (XLOGP3) :	1.5
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	-0.7
Log Po/w (SILICOS-IT) :	-0.53
Consensus Log Po/w :	0.51

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.09 mg/ml ; 0.00624 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.3 mg/ml ; 0.00172 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.44
Solubility :	6.29 mg/ml ; 0.0361 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	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