4-(Thiophen-2-yl)butanoic acid

Introduction

CAS No. :	4653-11-6	MDL No. :	MFCD00005463
Formula :	C8H10O2S	Boiling Point :	-
Linear Structure Formula :	C4H3S(CH2)3CO2H	InChI Key :	VYTXLSQVYGNWLV-UHFFFAOYSA-N
M.W :	170.23	Pubchem ID :	78386
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.38
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.48
TPSA :	65.54 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.69
Log Po/w (XLOGP3) :	1.75
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.32
Log Po/w (SILICOS-IT) :	2.85
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.07
Solubility :	1.45 mg/ml ; 0.00851 mol/l
Class :	Soluble
Log S (Ali) :	-2.74
Solubility :	0.307 mg/ml ; 0.00181 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.25
Solubility :	0.959 mg/ml ; 0.00564 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.79

Signal Word:	Danger	Class:	8
Precautionary Statements:	P264-P271-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P362+P364-P403+P233-P501	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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