4,5,6,7-Tetrahydrobenzo[b]thiophen-2-amine oxalate

Introduction

CAS No. :	1216924-54-7	MDL No. :	MFCD07357601
Formula :	C10H13NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	243.28	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	61.43
TPSA :	128.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.23
Log Po/w (XLOGP3) :	2.23
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	0.37
Log Po/w (SILICOS-IT) :	3.32
Consensus Log Po/w :	1.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.92
Solubility :	0.294 mg/ml ; 0.00121 mol/l
Class :	Soluble
Log S (Ali) :	-4.57
Solubility :	0.00653 mg/ml ; 0.0000268 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.4
Solubility :	0.969 mg/ml ; 0.00398 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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