4-(Methylthio)benzaldehyde

Introduction

CAS No. :	3446-89-7	MDL No. :	MFCD00006948
Formula :	C8H8OS	Boiling Point :	-
Linear Structure Formula :	C6H4(CHO)SCH3	InChI Key :	QRVYABWJVXXOTN-UHFFFAOYSA-N
M.W :	152.21	Pubchem ID :	76985
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.55
TPSA :	42.37 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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.74
Log Po/w (XLOGP3) :	1.98
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	2.05
Log Po/w (SILICOS-IT) :	2.54
Consensus Log Po/w :	2.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.34
Solubility :	0.691 mg/ml ; 0.00454 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.486 mg/ml ; 0.00319 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.83
Solubility :	0.227 mg/ml ; 0.00149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.14

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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