Mesitylmethanol

Introduction

CAS No. :	4170-90-5	MDL No. :	MFCD00014422
Formula :	C10H14O	Boiling Point :	-
Linear Structure Formula :	(CH3)3C6H2CH2OH	InChI Key :	LODDFDHPSIYCTK-UHFFFAOYSA-N
M.W :	150.22	Pubchem ID :	20139
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.47
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) :	-5.7 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.33
Log Po/w (XLOGP3) :	2.13
Log Po/w (WLOGP) :	1.95
Log Po/w (MLOGP) :	2.49
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.4

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.45
Solubility :	0.532 mg/ml ; 0.00354 mol/l
Class :	Soluble
Log S (Ali) :	-2.19
Solubility :	0.978 mg/ml ; 0.00651 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0641 mg/ml ; 0.000427 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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