Ethyl 2-amino-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

Introduction

CAS No. :	4815-29-6	MDL No. :	MFCD00102063
Formula :	C10H13NO2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BOJXCJDYZJSPMZ-UHFFFAOYSA-N
M.W :	211.28	Pubchem ID :	264105
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.43
TPSA :	80.56 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.47
Log Po/w (XLOGP3) :	2.71
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.39

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.252 mg/ml ; 0.00119 mol/l
Class :	Soluble
Log S (Ali) :	-4.06
Solubility :	0.0186 mg/ml ; 0.0000881 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.63
Solubility :	0.5 mg/ml ; 0.00237 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.87

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

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