4-Phenylbut-3-enoic acid

Introduction

CAS No. :	2243-53-0	MDL No. :	MFCD00002783
Formula :	C10H10O2	Boiling Point :	-
Linear Structure Formula :	CHCHCH2CO2HC6H5	InChI Key :	PSCXFXNEYIHJST-QPJJXVBHSA-N
M.W :	162.19	Pubchem ID :	5370625
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.07
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.05
Consensus Log Po/w :	2.06

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.47
Solubility :	0.554 mg/ml ; 0.00342 mol/l
Class :	Soluble
Log S (Ali) :	-2.72
Solubility :	0.308 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	0.902 mg/ml ; 0.00556 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.1

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

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