3-Methylpicolinaldehyde

Introduction

CAS No. :	55589-47-4	MDL No. :	MFCD02181144
Formula :	C7H7NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JDYVLWWFVYNMTN-UHFFFAOYSA-N
M.W :	121.14	Pubchem ID :	1501874
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) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.02
Log Po/w (XLOGP3) :	1.01
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.65
Solubility :	2.68 mg/ml ; 0.0221 mol/l
Class :	Very soluble
Log S (Ali) :	-1.23
Solubility :	7.16 mg/ml ; 0.0591 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 :	1.06

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H227-H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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