4,6-Dimethylnicotinaldehyde

Introduction

CAS No. :	116785-23-0	MDL No. :	MFCD18251021
Formula :	C8H9NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NXNMBOWNWKPVGP-UHFFFAOYSA-N
M.W :	135.16	Pubchem ID :	14171877
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	39.56
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) :	-6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.51
Log Po/w (MLOGP) :	0.46
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	1.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.74
Solubility :	2.48 mg/ml ; 0.0183 mol/l
Class :	Very soluble
Log S (Ali) :	-1.3
Solubility :	6.76 mg/ml ; 0.05 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.26 mg/ml ; 0.00192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.24

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

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