5-Methylnicotinaldehyde

Introduction

CAS No. :	100910-66-5	MDL No. :	MFCD08272078
Formula :	C7H7NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCSGDXYJDSJMFA-UHFFFAOYSA-N
M.W :	121.14	Pubchem ID :	14141158
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	34.59
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) :	-6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.45
Solubility :	4.33 mg/ml ; 0.0357 mol/l
Class :	Very soluble
Log S (Ali) :	-0.89
Solubility :	15.7 mg/ml ; 0.13 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.31
Solubility :	0.589 mg/ml ; 0.00486 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302+H312+H332-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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