5-Nitrothiophene-2-carboxaldehyde

Introduction

CAS No. :	4521-33-9	MDL No. :	MFCD00005433
Formula :	C5H3NO3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CHTSWZNXEKOLPM-UHFFFAOYSA-N
M.W :	157.15	Pubchem ID :	78281
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	38.53
TPSA :	91.13 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.72
Log Po/w (XLOGP3) :	1.56
Log Po/w (WLOGP) :	1.47
Log Po/w (MLOGP) :	-0.82
Log Po/w (SILICOS-IT) :	0.57
Consensus Log Po/w :	0.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.04
Solubility :	1.45 mg/ml ; 0.00922 mol/l
Class :	Soluble
Log S (Ali) :	-3.08
Solubility :	0.13 mg/ml ; 0.000825 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-0.98
Solubility :	16.3 mg/ml ; 0.104 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

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

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