3-(p-Tolyl)propionic Acid

Introduction

CAS No. :	1505-50-6	MDL No. :	MFCD00016561
Formula :	C10H12O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	LDYGRLNSOKABMM-UHFFFAOYSA-N
M.W :	164.20	Pubchem ID :	73927
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	47.76
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) :	-5.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.77
Log Po/w (XLOGP3) :	2.2
Log Po/w (WLOGP) :	2.01
Log Po/w (MLOGP) :	2.29
Log Po/w (SILICOS-IT) :	2.36
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.42
Solubility :	0.63 mg/ml ; 0.00384 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.396 mg/ml ; 0.00241 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.96
Solubility :	0.181 mg/ml ; 0.0011 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:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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