3,4-Dimethylphenylacetic Acid

Introduction

CAS No. :	17283-16-8	MDL No. :	MFCD02664684
Formula :	C10H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	OTTPBKINJOYJGW-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	296013
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.92
TPSA :	37.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.76
Log Po/w (XLOGP3) :	2.73
Log Po/w (WLOGP) :	1.93
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.49
Consensus Log Po/w :	2.24

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.82
Solubility :	0.251 mg/ml ; 0.00153 mol/l
Class :	Soluble
Log S (Ali) :	-3.17
Solubility :	0.112 mg/ml ; 0.00068 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.188 mg/ml ; 0.00115 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.34

Signal Word:	Warning	Class:
Precautionary Statements:	P271-P261-P264-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362+P364-P403+P233-P501	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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