4-(Methylsulfonamido)benzaldehyde

Introduction

CAS No. :	83922-54-7	MDL No. :	MFCD11052340
Formula :	C8H9NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	199.23	Pubchem ID :	-
Synonyms :		Chemical Name :	4-(Methylsulfonamido)benzaldehyde

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.1
TPSA :	71.62 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.63
Log Po/w (XLOGP3) :	0.68
Log Po/w (WLOGP) :	1.76
Log Po/w (MLOGP) :	0.03
Log Po/w (SILICOS-IT) :	0.51
Consensus Log Po/w :	0.72

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 :	4.49 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (Ali) :	-1.76
Solubility :	3.46 mg/ml ; 0.0173 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.384 mg/ml ; 0.00193 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

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

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