2-Acetamido-3-(thiophen-2-yl)propanoic acid

Introduction

CAS No. :	67206-07-9	MDL No. :	MFCD00151965
Formula :	C9H11NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FSFVGPGABHYRPJ-UHFFFAOYSA-N
M.W :	213.25	Pubchem ID :	321143
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.33
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	53.29
TPSA :	94.64 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.21
Log Po/w (XLOGP3) :	0.84
Log Po/w (WLOGP) :	0.88
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	1.85
Consensus Log Po/w :	1.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.63
Solubility :	5.05 mg/ml ; 0.0237 mol/l
Class :	Very soluble
Log S (Ali) :	-2.41
Solubility :	0.829 mg/ml ; 0.00389 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.89
Solubility :	2.76 mg/ml ; 0.0129 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.63

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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