500-22-1|Nicotinaldehyde

Introduction

CAS No. :	500-22-1	MDL No. :	MFCD00006382
Formula :	C6H5NO	Boiling Point :	-
Linear Structure Formula :	C5H4N(CHO)	InChI Key :	QJZUKDFHGGYHMC-UHFFFAOYSA-N
M.W :	107.11	Pubchem ID :	10371
Synonyms :

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	29.62
TPSA :	29.96 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	0.29
Log Po/w (WLOGP) :	0.89
Log Po/w (MLOGP) :	-0.23
Log Po/w (SILICOS-IT) :	1.55
Consensus Log Po/w :	0.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	7.15 mg/ml ; 0.0667 mol/l
Class :	Very soluble
Log S (Ali) :	-0.48
Solubility :	35.4 mg/ml ; 0.33 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	1.33 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	3
Precautionary Statements:	P210-P233-P240-P241-P242-P243-P261-P264-P270-P271-P272-P273-P280-P301+P312+P330-P303+P361+P353-P304+P340+P312-P305+P351+P338+P310-P333+P313-P370+P378-P403+P233-P403+P235-P405-P501	UN#:	1989
Hazard Statements:	H226-H302-H315-H317-H318-H335-H412	Packing Group:	Ⅲ
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