(6-Nitroquinolin-2-yl)methanol

Introduction

CAS No. :	889944-45-0	MDL No. :	MFCD08436461
Formula :	C10H8N2O3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JDYYLMAWYVNLPY-UHFFFAOYSA-N
M.W :	204.18	Pubchem ID :	11995549
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.69
TPSA :	78.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	1.17
Log Po/w (WLOGP) :	1.48
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	0.08
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.2
Solubility :	1.28 mg/ml ; 0.00625 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.771 mg/ml ; 0.00378 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.92
Solubility :	0.247 mg/ml ; 0.00121 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.74

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-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