2-(Methylsulfonyl)isonicotinaldehyde

Introduction

CAS No. :	1211539-18-2	MDL No. :	MFCD18254476
Formula :	C7H7NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SGFXZZRFKZMUJX-UHFFFAOYSA-N
M.W :	185.20	Pubchem ID :	84660043
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	42.72
TPSA :	72.48 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.46
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	1.38
Log Po/w (MLOGP) :	-0.69
Log Po/w (SILICOS-IT) :	0.79
Consensus Log Po/w :	0.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.16
Solubility :	12.9 mg/ml ; 0.0697 mol/l
Class :	Very soluble
Log S (Ali) :	-0.96
Solubility :	20.3 mg/ml ; 0.11 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.29
Solubility :	0.956 mg/ml ; 0.00516 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

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

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