6-(Benzyloxy)nicotinaldehyde

Introduction

CAS No. :	635712-99-1	MDL No. :	MFCD10697656
Formula :	C13H11NO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BBTGUOBUBJNAGS-UHFFFAOYSA-N
M.W :	213.23	Pubchem ID :	21102205
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.08
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	60.6
TPSA :	39.19 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.11
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	1.47
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.78
Solubility :	0.352 mg/ml ; 0.00165 mol/l
Class :	Soluble
Log S (Ali) :	-2.56
Solubility :	0.582 mg/ml ; 0.00273 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.64
Solubility :	0.00486 mg/ml ; 0.0000228 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.03

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