4-(Methylsulfonyl)benzaldehyde

Introduction

CAS No. :	5398-77-6	MDL No. :	MFCD00216485
Formula :	C8H8O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PSVPUHBSBYJSMQ-UHFFFAOYSA-N
M.W :	184.21	Pubchem ID :	220376
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.92
TPSA :	59.59 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) :	-7.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.99
Log Po/w (XLOGP3) :	0.02
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	0.88
Log Po/w (SILICOS-IT) :	1.27
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.23
Solubility :	10.8 mg/ml ; 0.0585 mol/l
Class :	Very soluble
Log S (Ali) :	-0.82
Solubility :	27.7 mg/ml ; 0.15 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.66
Solubility :	0.404 mg/ml ; 0.00219 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

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

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