59739-05-8 tert-Butyl 2-aminothiophene-3-carboxylate

Introduction

CAS No. :	59739-05-8	MDL No. :	MFCD03095194
Formula :	C9H13NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MMDNHEKRFNBVIM-UHFFFAOYSA-N
M.W :	199.27	Pubchem ID :	10845692
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	54.46
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) :	-5.64 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.37
Log Po/w (XLOGP3) :	2.64
Log Po/w (WLOGP) :	2.29
Log Po/w (MLOGP) :	1.29
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	2.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.83
Solubility :	0.298 mg/ml ; 0.0015 mol/l
Class :	Soluble
Log S (Ali) :	-3.98
Solubility :	0.0207 mg/ml ; 0.000104 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.21
Solubility :	1.22 mg/ml ; 0.00614 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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