Methyl 3-amino-4,5,6,7-tetrahydrobenzo[b]thiophene-2-carboxylate

Introduction

CAS No. :	119205-38-8	MDL No. :	MFCD05665152
Formula :	C10H13NO2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBBFZXDFNCRFGM-UHFFFAOYSA-N
M.W :	211.28	Pubchem ID :	2769528
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
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) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	2.0
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	3.09
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.1
Solubility :	0.167 mg/ml ; 0.000789 mol/l
Class :	Soluble
Log S (Ali) :	-4.24
Solubility :	0.0121 mg/ml ; 0.0000573 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.5
Solubility :	0.668 mg/ml ; 0.00316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.84

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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