Methyl 7-nitrobenzo[b]thiophene-2-carboxylate

Introduction

CAS No. :	34084-89-4	MDL No. :	MFCD13180959
Formula :	C10H7NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RJUVQMBNXODKGH-UHFFFAOYSA-N
M.W :	237.23	Pubchem ID :	57722418
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.1
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	61.93
TPSA :	100.36 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) :	-5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.86
Log Po/w (XLOGP3) :	2.96
Log Po/w (WLOGP) :	2.6
Log Po/w (MLOGP) :	1.17
Log Po/w (SILICOS-IT) :	1.3
Consensus Log Po/w :	1.98

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.0958 mg/ml ; 0.000404 mol/l
Class :	Soluble
Log S (Ali) :	-4.73
Solubility :	0.00441 mg/ml ; 0.0000186 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.81
Solubility :	0.371 mg/ml ; 0.00156 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.49

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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