2,3,5-Trimethylphenol

Introduction

CAS No. :	697-82-5	MDL No. :	MFCD00002228
Formula :	C9H12O	Boiling Point :	-
Linear Structure Formula :	(CH3)3C6H2OH	InChI Key :	OGRAOKJKVGDSFR-UHFFFAOYSA-N
M.W :	136.19	Pubchem ID :	12769
Synonyms :	Isopseudocumenol

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) :	-5.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.09
Log Po/w (XLOGP3) :	2.66
Log Po/w (WLOGP) :	2.32
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	2.75
Consensus Log Po/w :	2.45

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.8
Solubility :	0.214 mg/ml ; 0.00157 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.25 mg/ml ; 0.00184 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:	8
Precautionary Statements:	P260-P280-P303+P361+P353-P301+P330+P331-P304+P340+P310-P305+P351+P338+P310	UN#:	2430
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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