2-Methyl-2-(p-tolyl)propanoic acid

Introduction

CAS No. :	20430-18-6	MDL No. :	MFCD11036959
Formula :	C11H14O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHDBWXXRCCHGQD-UHFFFAOYSA-N
M.W :	178.23	Pubchem ID :	12369085
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.45
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) :	-5.48 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.68
Log Po/w (WLOGP) :	2.36
Log Po/w (MLOGP) :	2.58
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	2.34

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.256 mg/ml ; 0.00144 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.137 mg/ml ; 0.000766 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.98
Solubility :	0.187 mg/ml ; 0.00105 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P332+P313-P337+P313-P362-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H303-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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