4-Methylpicolinaldehyde

Introduction

CAS No. :	53547-60-7	MDL No. :	MFCD07367933
Formula :	C7H7NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UAKMHSRHDUBNJR-UHFFFAOYSA-N
M.W :	121.14	Pubchem ID :	10011894
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) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.07
Log Po/w (XLOGP3) :	0.7
Log Po/w (WLOGP) :	1.2
Log Po/w (MLOGP) :	0.13
Log Po/w (SILICOS-IT) :	1.96
Consensus Log Po/w :	1.01

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.46
Solubility :	4.21 mg/ml ; 0.0347 mol/l
Class :	Very soluble
Log S (Ali) :	-0.91
Solubility :	15.0 mg/ml ; 0.124 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 :	1.02

Signal Word:	Warning	Class:
Precautionary Statements:	P210-P264-P270-P280-P301+P312+P330-P305+P351+P338-P337+P313-P370+P378-P403+P235-P501	UN#:
Hazard Statements:	H227-H302-H319	Packing Group:
GHS Pictogram:

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