3-(p-Tolyl)acrylic acid

Introduction

CAS No. :	1866-39-3	MDL No. :	MFCD00002697
Formula :	C10H10O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RURHILYUWQEGOS-VOTSOKGWSA-N
M.W :	162.19	Pubchem ID :	731767
Synonyms :		Chemical Name :	3-(p-Tolyl)acrylic acid

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	48.08
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) :	-5.52 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.79
Log Po/w (XLOGP3) :	2.49
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.18
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) :	-2.65
Solubility :	0.361 mg/ml ; 0.00223 mol/l
Class :	Soluble
Log S (Ali) :	-2.92
Solubility :	0.196 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.24
Solubility :	0.938 mg/ml ; 0.00578 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.81

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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