2,4,6-Trimethylbenzaldehyde

Introduction

CAS No. :	487-68-3	MDL No. :	MFCD00003341
Formula :	C10H12O	Boiling Point :	-
Linear Structure Formula :	C6H2(CH3)3COH	InChI Key :	HIKRJHFHGKZKRI-UHFFFAOYSA-N
M.W :	148.20	Pubchem ID :	10254
Synonyms :	2,4,6-Trimethylbenzaldehyde	Chemical Name :	2,4,6-Trimethylbenzaldehyde

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.73
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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.08
Log Po/w (XLOGP3) :	2.48
Log Po/w (WLOGP) :	2.42
Log Po/w (MLOGP) :	2.4
Log Po/w (SILICOS-IT) :	3.4
Consensus Log Po/w :	2.56

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.66
Solubility :	0.325 mg/ml ; 0.00219 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.487 mg/ml ; 0.00329 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.49
Solubility :	0.0483 mg/ml ; 0.000326 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-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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