3-Tolualdehyde

Introduction

CAS No. :	620-23-5	MDL No. :	MFCD00003374
Formula :	C8H8O	Boiling Point :	-
Linear Structure Formula :	CH3(C6H4)CHO	InChI Key :	OVWYEQOVUDKZNU-UHFFFAOYSA-N
M.W :	120.15	Pubchem ID :	12105
Synonyms :	3-Methylbenzaldehyde	Chemical Name :	3-Tolualdehyde

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.8
TPSA :	17.07 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.63
Log Po/w (XLOGP3) :	1.95
Log Po/w (WLOGP) :	1.81
Log Po/w (MLOGP) :	1.78
Log Po/w (SILICOS-IT) :	2.47
Consensus Log Po/w :	1.93

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.24
Solubility :	0.69 mg/ml ; 0.00574 mol/l
Class :	Soluble
Log S (Ali) :	-1.93
Solubility :	1.4 mg/ml ; 0.0117 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.68
Solubility :	0.249 mg/ml ; 0.00207 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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