2,4,6-Trimethylphenol

Introduction

CAS No. :	527-60-6	MDL No. :	MFCD00002235
Formula :	C9H12O	Boiling Point :	-
Linear Structure Formula :	C6H2(CH3)3OH	InChI Key :	BPRYUXCVCCNUFE-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	10698
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.36
TPSA :	20.23 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) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.193 mg/ml ; 0.00142 mol/l
Class :	Soluble
Log S (Ali) :	-2.81
Solubility :	0.211 mg/ml ; 0.00155 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.95
Solubility :	0.152 mg/ml ; 0.00111 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	9
Precautionary Statements:	P260-P264-P271-P273-P280-P302+P352-P304+P340+P312-P305+P351+P338+P310-P314-P332+P313-P391-P403+P233-P405-P501	UN#:	3077
Hazard Statements:	H315-H318-H335-H373-H411	Packing Group:	Ⅲ
GHS Pictogram:

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